5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C132H78N14S — CID 159756633

About 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 159756633) has the molecular formula C132H78N14S and a molecular weight of 1892.24 g/mol. Its IUPAC name is 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 159756633
• Molecular Formula: C132H78N14S
• Molecular Weight: 1892.24 g/mol
• Exact Mass: 1890.63
• IUPAC Name: 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: c1cc2ccc3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)c4ccc(c1)c2c34.c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)s2)cc1.c1ccc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)nc12.c1ccc2nc(-c3ccc4c(c3)c3ncccc3n3c5ccccc5nc43)ccc2c1
• InChI: InChI=1S/C37H22N4.C34H21N3S.C34H19N3.C27H16N4/c1-2-7-28-24(6-1)13-16-26-18-20-31(39-35(26)28)25-14-11-23(12-15-25)27-17-19-29-30(22-27)36-34(10-5-21-38-36)41-33-9-4-3-8-32(33)40-37(29)41;1-2-7-23(8-3-1)31-18-19-32(38-31)24-14-12-22(13-15-24)25-16-17-26-27(21-25)33-30(11-6-20-35-33)37-29-10-5-4-9-28(29)36-34(26)37;1-2-8-29-28(7-1)36-34-26-17-14-23(19-27(26)33-30(37(29)34)9-4-18-35-33)24-15-12-22-11-10-20-5-3-6-21-13-16-25(24)32(22)31(20)21;1-2-7-21-17(6-1)12-14-22(29-21)18-11-13-19-20(16-18)26-25(10-5-15-28-26)31-24-9-4-3-8-23(24)30-27(19)31/h1-22H;1-21H;1-19H;1-16H
• InChIKey: NEIRTFZDOIDCTE-UHFFFAOYSA-N
• XLogP: 33.63
• TPSA: 146.54 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.24
LogP ≤ 5	33.63
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 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 159756633) is 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is c1cc2ccc3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)c4ccc(c1)c2c34.c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)s2)cc1.c1ccc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc3)nc12.c1ccc2nc(-c3ccc4c(c3)c3ncccc3n3c5ccccc5nc43)ccc2c1.

What is the InChIKey of 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is NEIRTFZDOIDCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4.C34H21N3S.C34H19N3.C27H16N4/c1-2-7-28-24(6-1)13-16-26-18-20-31(39-35(26)28)25-14-11-23(12-15-25)27-17-19-29-30(22-27)36-34(10-5-21-38-36)41-33-9-4-3-8-32(33)40-37(29)41;1-2-7-23(8-3-1)31-18-19-32(38-31)24-14-12-22(13-15-24)25-16-17-26-27(21-25)33-30(11-6-20-35-33)37-29-10-5-4-9-28(29)36-34(26)37;1-2-8-29-28(7-1)36-34-26-17-14-23(19-27(26)33-30(37(29)34)9-4-18-35-33)24-15-12-22-11-10-20-5-3-6-21-13-16-25(24)32(22)31(20)21;1-2-7-21-17(6-1)12-14-22(29-21)18-11-13-19-20(16-18)26-25(10-5-15-28-26)31-24-9-4-3-8-23(24)30-27(19)31/h1-22H;1-21H;1-19H;1-16H.

What are the key properties of 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 1892.24 g/mol, XLogP of 33.63, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-benzo[h]quinolin-2-ylphenyl)-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-[4-(5-phenylthiophen-2-yl)phenyl]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-pyren-1-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-quinolin-2-yl-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 159756633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).