5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene

C152H106N12O — CID 165110482

About 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene

5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene (PubChem CID 165110482) has the molecular formula C152H106N12O and a molecular weight of 2116.60 g/mol. Its IUPAC name is 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
• PubChem CID: 165110482
• Molecular Formula: C152H106N12O
• Molecular Weight: 2116.60 g/mol
• Exact Mass: 2114.86
• IUPAC Name: 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2cc(-c4ccccc4)ccc2n1)oc1ccccc13.CC1(C)c2ccccc2-c2c1c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1.CC1(C)c2ccccc2-c2c1c1cc3c4ccccc4c4ccccc4c3cc1n2-c1nc(-c2ccccc2)c2ccccc2n1.CC1(C)c2ccccc2-c2c1c1ccccc1n2-c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C43H29N3O.C43H29N3.C35H25N3.C31H23N3/c1-43(2)32-19-11-9-17-29(32)41-39(43)38-34(23-24-36-37(38)30-18-10-12-20-35(30)47-36)46(41)42-44-33-22-21-28(26-13-5-3-6-14-26)25-31(33)40(45-42)27-15-7-4-8-16-27;1-43(2)36-22-12-10-20-31(36)41-39(43)35-24-33-29-18-8-6-16-27(29)28-17-7-9-19-30(28)34(33)25-38(35)46(41)42-44-37-23-13-11-21-32(37)40(45-42)26-14-4-3-5-15-26;1-35(2)27-18-10-8-16-25(27)33-31(35)30-24-15-7-6-12-22(24)20-21-29(30)38(33)34-36-28-19-11-9-17-26(28)32(37-34)23-13-4-3-5-14-23;1-31(2)24-17-9-6-14-21(24)29-27(31)23-16-8-11-19-26(23)34(29)30-32-25-18-10-7-15-22(25)28(33-30)20-12-4-3-5-13-20/h3-25H,1-2H3;3-25H,1-2H3;3-21H,1-2H3;3-19H,1-2H3
• InChIKey: ZWCFRGZXVQCLQU-UHFFFAOYSA-N
• XLogP: 38.37
• TPSA: 135.98 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.60
LogP ≤ 5	38.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene?

The IUPAC name of 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene (CID 165110482) is 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene.

What is the SMILES notation for 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene?

The canonical SMILES for 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1c3c(ccc1n2-c1nc(-c2ccccc2)c2cc(-c4ccccc4)ccc2n1)oc1ccccc13.CC1(C)c2ccccc2-c2c1c1c3ccccc3ccc1n2-c1nc(-c2ccccc2)c2ccccc2n1.CC1(C)c2ccccc2-c2c1c1cc3c4ccccc4c4ccccc4c3cc1n2-c1nc(-c2ccccc2)c2ccccc2n1.CC1(C)c2ccccc2-c2c1c1ccccc1n2-c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene?

The InChIKey is ZWCFRGZXVQCLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3O.C43H29N3.C35H25N3.C31H23N3/c1-43(2)32-19-11-9-17-29(32)41-39(43)38-34(23-24-36-37(38)30-18-10-12-20-35(30)47-36)46(41)42-44-33-22-21-28(26-13-5-3-6-14-26)25-31(33)40(45-42)27-15-7-4-8-16-27;1-43(2)36-22-12-10-20-31(36)41-39(43)35-24-33-29-18-8-6-16-27(29)28-17-7-9-19-30(28)34(33)25-38(35)46(41)42-44-37-23-13-11-21-32(37)40(45-42)26-14-4-3-5-15-26;1-35(2)27-18-10-8-16-25(27)33-31(35)30-24-15-7-6-12-22(24)20-21-29(30)38(33)34-36-28-19-11-9-17-26(28)32(37-34)23-13-4-3-5-14-23;1-31(2)24-17-9-6-14-21(24)29-27(31)23-16-8-11-19-26(23)34(29)30-32-25-18-10-7-15-22(25)28(33-30)20-12-4-3-5-13-20/h3-25H,1-2H3;3-25H,1-2H3;3-21H,1-2H3;3-19H,1-2H3.

What are the key properties of 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene?

5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene has a molecular weight of 2116.60 g/mol, XLogP of 38.37, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-13-(4-phenylquinazolin-2-yl)-13-azaheptacyclo[14.12.0.03,14.04,12.06,11.017,22.023,28]octacosa-1,3(14),4(12),6,8,10,15,17,19,21,23,25,27-tridecaene;3,3-dimethyl-11-(4-phenylquinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene;10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole;14-(4,6-diphenylquinazolin-2-yl)-22,22-dimethyl-9-oxa-14-azahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene is sourced from PubChem (CID 165110482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).