1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline

C180H104N8S4 — CID 159545049

About 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline

1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline (PubChem CID 159545049) has the molecular formula C180H104N8S4 and a molecular weight of 2507.14 g/mol. Its IUPAC name is 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline
• PubChem CID: 159545049
• Molecular Formula: C180H104N8S4
• Molecular Weight: 2507.14 g/mol
• Exact Mass: 2504.73
• IUPAC Name: 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)nc4c3ccc3ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)nc4ccc5ccccc5c34)c2)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3c2ccc2ccccc23)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/2C48H28N2S.2C42H24N2S/c1-2-13-29(14-3-1)31-16-12-17-32(27-31)46-45-33-18-5-4-15-30(33)25-26-41(45)49-48(50-46)40-28-39-36-21-7-6-19-34(36)35-20-8-9-22-37(35)43(39)47-44(40)38-23-10-11-24-42(38)51-47;1-2-13-29(14-3-1)31-16-12-17-32(27-31)45-39-26-25-30-15-4-5-18-33(30)46(39)50-48(49-45)41-28-40-36-21-7-6-19-34(36)35-20-8-9-22-37(35)43(40)47-44(41)38-23-10-11-24-42(38)51-47;1-2-13-26(14-3-1)40-39-27-15-5-4-12-25(27)22-23-35(39)43-42(44-40)34-24-33-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(33)41-38(34)32-20-10-11-21-36(32)45-41;1-2-13-26(14-3-1)39-33-23-22-25-12-4-5-15-27(25)40(33)44-42(43-39)35-24-34-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(34)41-38(35)32-20-10-11-21-36(32)45-41/h2*1-28H;2*1-24H
• InChIKey: MERSAXWVGYRKDB-UHFFFAOYSA-N
• XLogP: 51.11
• TPSA: 103.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2507.14
LogP ≤ 5	51.11
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 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline?

The IUPAC name of 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline (CID 159545049) is 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline.

What is the SMILES notation for 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline?

The canonical SMILES for 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline is c1ccc(-c2cccc(-c3nc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)nc4c3ccc3ccccc34)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4cc5c6ccccc6c6ccccc6c5c5sc6ccccc6c45)nc4ccc5ccccc5c34)c2)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3c2ccc2ccccc23)cc1.c1ccc(-c2nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5ccccc5c34)nc3ccc4ccccc4c23)cc1.

What is the InChIKey of 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline?

The InChIKey is MERSAXWVGYRKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H28N2S.2C42H24N2S/c1-2-13-29(14-3-1)31-16-12-17-32(27-31)46-45-33-18-5-4-15-30(33)25-26-41(45)49-48(50-46)40-28-39-36-21-7-6-19-34(36)35-20-8-9-22-37(35)43(39)47-44(40)38-23-10-11-24-42(38)51-47;1-2-13-29(14-3-1)31-16-12-17-32(27-31)45-39-26-25-30-15-4-5-18-33(30)46(39)50-48(49-45)41-28-40-36-21-7-6-19-34(36)35-20-8-9-22-37(35)43(40)47-44(41)38-23-10-11-24-42(38)51-47;1-2-13-26(14-3-1)40-39-27-15-5-4-12-25(27)22-23-35(39)43-42(44-40)34-24-33-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(33)41-38(34)32-20-10-11-21-36(32)45-41;1-2-13-26(14-3-1)39-33-23-22-25-12-4-5-15-27(25)40(33)44-42(43-39)35-24-34-30-18-7-6-16-28(30)29-17-8-9-19-31(29)37(34)41-38(35)32-20-10-11-21-36(32)45-41/h2*1-28H;2*1-24H.

What are the key properties of 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline?

1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline has a molecular weight of 2507.14 g/mol, XLogP of 51.11, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-phenylphenyl)-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-(3-phenylphenyl)-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline;1-phenyl-3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[f]quinazoline;4-phenyl-2-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)benzo[h]quinazoline is sourced from PubChem (CID 159545049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).