33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene

C156H86N12S3 — CID 160928796

About 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene

33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene (PubChem CID 160928796) has the molecular formula C156H86N12S3 and a molecular weight of 2224.69 g/mol. Its IUPAC name is 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene.

Molecular Properties

• Compound Name: 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene
• PubChem CID: 160928796
• Molecular Formula: C156H86N12S3
• Molecular Weight: 2224.69 g/mol
• Exact Mass: 2222.63
• IUPAC Name: 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5cccc6c7cccc8c9cc%10c(cc9n(c9cccc4c9c65)c78)sc4ccccc4%10)nc4c3ccc3ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5cccc6c7cccc8c9cc%10c(cc9n(c9cccc4c9c65)c78)sc4ccccc4%10)nc4c3ccc3ccccc34)c2)cc1.c1ccc(-c2nc(-n3c4cccc5c6cccc7c8cc9c(cc8n(c8cccc3c8c54)c67)sc3ccccc39)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/2C54H30N4S.C48H26N4S/c1-2-12-31(13-3-1)33-15-8-16-34(28-33)51-40-27-26-32-14-4-5-17-35(32)52(40)56-54(55-51)58-43-22-10-19-37-38-20-9-21-39-41-29-42-36-18-6-7-25-47(36)59-48(42)30-46(41)57(53(38)39)44-23-11-24-45(58)50(44)49(37)43;1-2-11-31(12-3-1)32-23-25-34(26-24-32)51-40-28-27-33-13-4-5-14-35(33)52(40)56-54(55-51)58-43-19-9-16-37-38-17-8-18-39-41-29-42-36-15-6-7-22-47(36)59-48(42)30-46(41)57(53(38)39)44-20-10-21-45(58)50(44)49(37)43;1-2-12-28(13-3-1)45-34-24-23-27-11-4-5-14-29(27)46(34)50-48(49-45)52-37-19-9-16-31-32-17-8-18-33-35-25-36-30-15-6-7-22-41(30)53-42(36)26-40(35)51(47(32)33)38-20-10-21-39(52)44(38)43(31)37/h2*1-30H;1-26H
• InChIKey: SSZGNALMRVFEKU-UHFFFAOYSA-N
• XLogP: 42.53
• TPSA: 105.36 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.69
LogP ≤ 5	42.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene?

The IUPAC name of 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene (CID 160928796) is 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene.

What is the SMILES notation for 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene?

The canonical SMILES for 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene is c1ccc(-c2ccc(-c3nc(-n4c5cccc6c7cccc8c9cc%10c(cc9n(c9cccc4c9c65)c78)sc4ccccc4%10)nc4c3ccc3ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5cccc6c7cccc8c9cc%10c(cc9n(c9cccc4c9c65)c78)sc4ccccc4%10)nc4c3ccc3ccccc34)c2)cc1.c1ccc(-c2nc(-n3c4cccc5c6cccc7c8cc9c(cc8n(c8cccc3c8c54)c67)sc3ccccc39)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene?

The InChIKey is SSZGNALMRVFEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H30N4S.C48H26N4S/c1-2-12-31(13-3-1)33-15-8-16-34(28-33)51-40-27-26-32-14-4-5-17-35(32)52(40)56-54(55-51)58-43-22-10-19-37-38-20-9-21-39-41-29-42-36-18-6-7-25-47(36)59-48(42)30-46(41)57(53(38)39)44-23-11-24-45(58)50(44)49(37)43;1-2-11-31(12-3-1)32-23-25-34(26-24-32)51-40-28-27-33-13-4-5-14-35(33)52(40)56-54(55-51)58-43-19-9-16-37-38-17-8-18-39-41-29-42-36-15-6-7-22-47(36)59-48(42)30-46(41)57(53(38)39)44-20-10-21-45(58)50(44)49(37)43;1-2-12-28(13-3-1)45-34-24-23-27-11-4-5-14-29(27)46(34)50-48(49-45)52-37-19-9-16-31-32-17-8-18-33-35-25-36-30-15-6-7-22-41(30)53-42(36)26-40(35)51(47(32)33)38-20-10-21-39(52)44(38)43(31)37/h2*1-30H;1-26H.

What are the key properties of 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene?

33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene has a molecular weight of 2224.69 g/mol, XLogP of 42.53, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-phenylbenzo[h]quinazolin-2-yl)-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene;33-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-28-thia-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 160928796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).