9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene

C179H97N11O8S — CID 163565461

About 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene

9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene (PubChem CID 163565461) has the molecular formula C179H97N11O8S and a molecular weight of 2561.88 g/mol. Its IUPAC name is 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene.

Molecular Properties

• Compound Name: 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
• PubChem CID: 163565461
• Molecular Formula: C179H97N11O8S
• Molecular Weight: 2561.88 g/mol
• Exact Mass: 2559.72
• IUPAC Name: 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5ccc6oc7ccccc7c6c5c5c6ccccc6oc5c43)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)c3ccc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6c6c7ccccc7oc6c54)cc3n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccc6oc7ccccc7c6c5c5c6ccccc6oc5c43)nc3c2ccc2ccccc23)cc1.c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6c6c7ccccc7oc6c54)nc-2c13
• InChI: InChI=1S/C48H27N3O2.C46H25N3O2.C43H24N2O2.C42H21N3O2S/c1-3-13-28(14-4-1)45-31-24-23-30(27-36(31)49-48(50-45)29-15-5-2-6-16-29)51-37-20-10-7-17-32(37)41-35-25-26-40-42(33-18-8-11-21-38(33)52-40)43(35)44-34-19-9-12-22-39(34)53-47(44)46(41)51;1-2-13-27(14-3-1)42-33-23-22-26-12-4-5-15-28(26)43(33)48-46(47-42)49-34-19-9-6-16-29(34)38-32-24-25-37-39(30-17-7-10-20-35(30)50-37)40(32)41-31-18-8-11-21-36(31)51-45(41)44(38)49;1-2-12-25(13-3-1)31-24-37(44-32-18-8-4-14-26(31)32)45-33-19-9-5-15-27(33)38-30-22-23-36-39(28-16-6-10-20-34(28)46-36)40(30)41-29-17-7-11-21-35(29)47-43(41)42(38)45;1-5-15-28-22(10-1)34-26-20-21-31-35(23-11-2-6-16-29(23)46-31)36(26)37-24-12-3-7-17-30(24)47-41(37)40(34)45(28)42-43-27-14-9-19-33-38(27)39(44-42)25-13-4-8-18-32(25)48-33/h1-27H;1-25H;1-24H;1-21H
• InChIKey: FUUNIKFEKUXSGG-UHFFFAOYSA-N
• XLogP: 49.27
• TPSA: 215.07 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2561.88
LogP ≤ 5	49.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

The IUPAC name of 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene (CID 163565461) is 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene.

What is the SMILES notation for 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

The canonical SMILES for 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5ccc6oc7ccccc7c6c5c5c6ccccc6oc5c43)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)c3ccc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6c6c7ccccc7oc6c54)cc3n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccc6oc7ccccc7c6c5c5c6ccccc6oc5c43)nc3c2ccc2ccccc23)cc1.c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5c6ccc7oc8ccccc8c7c6c6c7ccccc7oc6c54)nc-2c13.

What is the InChIKey of 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

The InChIKey is FUUNIKFEKUXSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3O2.C46H25N3O2.C43H24N2O2.C42H21N3O2S/c1-3-13-28(14-4-1)45-31-24-23-30(27-36(31)49-48(50-45)29-15-5-2-6-16-29)51-37-20-10-7-17-32(37)41-35-25-26-40-42(33-18-8-11-21-38(33)52-40)43(35)44-34-19-9-12-22-39(34)53-47(44)46(41)51;1-2-13-27(14-3-1)42-33-23-22-26-12-4-5-15-28(26)43(33)48-46(47-42)49-34-19-9-6-16-29(34)38-32-24-25-37-39(30-17-7-10-20-35(30)50-37)40(32)41-31-18-8-11-21-36(31)51-45(41)44(38)49;1-2-12-25(13-3-1)31-24-37(44-32-18-8-4-14-26(31)32)45-33-19-9-5-15-27(33)38-30-22-23-36-39(28-16-6-10-20-34(28)46-36)40(30)41-29-17-7-11-21-35(29)47-43(41)42(38)45;1-5-15-28-22(10-1)34-26-20-21-31-35(23-11-2-6-16-29(23)46-31)36(26)37-24-12-3-7-17-30(24)47-41(37)40(34)45(28)42-43-27-14-9-19-33-38(27)39(44-42)25-13-4-8-18-32(25)48-33/h1-27H;1-25H;1-24H;1-21H.

What are the key properties of 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?

9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene has a molecular weight of 2561.88 g/mol, XLogP of 49.27, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-diphenylquinazolin-7-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylbenzo[h]quinazolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(4-phenylquinolin-2-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene;9-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12,28-dioxa-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 163565461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).