19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene

C126H73N9S3 — CID 159696399

About 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene

19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 159696399) has the molecular formula C126H73N9S3 and a molecular weight of 1809.23 g/mol. Its IUPAC name is 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 159696399
• Molecular Formula: C126H73N9S3
• Molecular Weight: 1809.23 g/mol
• Exact Mass: 1807.52
• IUPAC Name: 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
• SMILES: c1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6c(ccc7ccc8sc9ccccc9c8c76)c54)nc(-c4ccccc4)c3c2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c(ccc6c5ccc5c7ccccc7sc56)cc43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6c(ccc7c8ccccc8sc76)c5cc43)nc3ccccc23)cc1
• InChI: InChI=1S/C46H27N3S.2C40H23N3S/c1-3-11-28(12-4-1)31-20-25-38-37(27-31)44(30-13-5-2-6-14-30)48-46(47-38)49-39-17-9-7-15-32(39)34-24-23-33-35(45(34)49)22-19-29-21-26-41-43(42(29)33)36-16-8-10-18-40(36)50-41;1-2-10-24(11-3-1)38-31-14-4-7-15-34(31)41-40(42-38)43-35-16-8-5-12-27(35)33-23-32-25(22-36(33)43)18-19-29-26(32)20-21-30-28-13-6-9-17-37(28)44-39(29)30;1-2-10-24(11-3-1)38-31-14-4-7-15-34(31)41-40(42-38)43-35-16-8-5-12-27(35)33-22-25-18-19-29-26(32(25)23-36(33)43)20-21-30-28-13-6-9-17-37(28)44-39(29)30/h1-27H;2*1-23H
• InChIKey: MXBIQQROOAOKPV-UHFFFAOYSA-N
• XLogP: 34.87
• TPSA: 92.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.23
LogP ≤ 5	34.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene (CID 159696399) is 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene is c1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6c(ccc7ccc8sc9ccccc9c8c76)c54)nc(-c4ccccc4)c3c2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c(ccc6c5ccc5c7ccccc7sc56)cc43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5ccc6c(ccc7c8ccccc8sc76)c5cc43)nc3ccccc23)cc1.

What is the InChIKey of 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?

The InChIKey is MXBIQQROOAOKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S.2C40H23N3S/c1-3-11-28(12-4-1)31-20-25-38-37(27-31)44(30-13-5-2-6-14-30)48-46(47-38)49-39-17-9-7-15-32(39)34-24-23-33-35(45(34)49)22-19-29-21-26-41-43(42(29)33)36-16-8-10-18-40(36)50-41;1-2-10-24(11-3-1)38-31-14-4-7-15-34(31)41-40(42-38)43-35-16-8-5-12-27(35)33-23-32-25(22-36(33)43)18-19-29-26(32)20-21-30-28-13-6-9-17-37(28)44-39(29)30;1-2-10-24(11-3-1)38-31-14-4-7-15-34(31)41-40(42-38)43-35-16-8-5-12-27(35)33-22-25-18-19-29-26(32(25)23-36(33)43)20-21-30-28-13-6-9-17-37(28)44-39(29)30/h1-27H;2*1-23H.

What are the key properties of 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene?

19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 1809.23 g/mol, XLogP of 34.87, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 159696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).