14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C126H74N10S2 — CID 157268753

About 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 157268753) has the molecular formula C126H74N10S2 and a molecular weight of 1792.18 g/mol. Its IUPAC name is 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 157268753
• Molecular Formula: C126H74N10S2
• Molecular Weight: 1792.18 g/mol
• Exact Mass: 1790.55
• IUPAC Name: 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• SMILES: c1cc(-c2ccc3c(c2)c2nc4ccccc4cc2c2nc4ccccc4n32)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)c5nc7ccccc7cc5c5nc7ccccc7n65)cc4)ccc32)cc1.c1ccc2nc3c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc4n4c5ccccc5nc4c3cc2c1
• InChI: InChI=1S/C46H28N4.2C40H23N3S/c1-2-11-34(12-3-1)49-41-16-8-5-13-35(41)36-26-31(22-24-42(36)49)29-18-20-30(21-19-29)32-23-25-43-37(27-32)45-38(28-33-10-4-6-14-39(33)47-45)46-48-40-15-7-9-17-44(40)50(43)46;1-3-15-33-27(9-1)23-32-38(41-33)31-22-25(19-20-35(31)43-36-17-5-4-16-34(36)42-40(32)43)24-10-7-11-26(21-24)28-13-8-14-30-29-12-2-6-18-37(29)44-39(28)30;1-3-9-33-28(7-1)23-32-39(41-33)31-22-26(17-19-35(31)43-36-11-5-4-10-34(36)42-40(32)43)24-13-15-25(16-14-24)27-18-20-38-30(21-27)29-8-2-6-12-37(29)44-38/h1-28H;2*1-23H
• InChIKey: AYHGYSNLYPCHMW-UHFFFAOYSA-N
• XLogP: 33.86
• TPSA: 95.50 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.18
LogP ≤ 5	33.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 157268753) is 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is c1cc(-c2ccc3c(c2)c2nc4ccccc4cc2c2nc4ccccc4n32)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)c5nc7ccccc7cc5c5nc7ccccc7n65)cc4)ccc32)cc1.c1ccc2nc3c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc4n4c5ccccc5nc4c3cc2c1.

What is the InChIKey of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is AYHGYSNLYPCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4.2C40H23N3S/c1-2-11-34(12-3-1)49-41-16-8-5-13-35(41)36-26-31(22-24-42(36)49)29-18-20-30(21-19-29)32-23-25-43-37(27-32)45-38(28-33-10-4-6-14-39(33)47-45)46-48-40-15-7-9-17-44(40)50(43)46;1-3-15-33-27(9-1)23-32-38(41-33)31-22-25(19-20-35(31)43-36-17-5-4-16-34(36)42-40(32)43)24-10-7-11-26(21-24)28-13-8-14-30-29-12-2-6-18-37(29)44-39(28)30;1-3-9-33-28(7-1)23-32-39(41-33)31-22-26(17-19-35(31)43-36-11-5-4-10-34(36)42-40(32)43)24-13-15-25(16-14-24)27-18-20-38-30(21-27)29-8-2-6-12-37(29)44-38/h1-28H;2*1-23H.

What are the key properties of 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 1792.18 g/mol, XLogP of 33.86, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 157268753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).