15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C102H59N9 — CID 158231591

About 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 158231591) has the molecular formula C102H59N9 and a molecular weight of 1410.66 g/mol. Its IUPAC name is 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
• PubChem CID: 158231591
• Molecular Formula: C102H59N9
• Molecular Weight: 1410.66 g/mol
• Exact Mass: 1409.49
• IUPAC Name: 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4ccc6cccnc6c45)c4ccccc34)ccc1n2-c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4ccc6cccnc6c45)c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H30N4.C49H29N5/c1-54-35-25-28-47-44(31-35)43-30-34(24-27-46(43)57(47)36-13-3-2-4-14-36)48-37-15-5-7-17-39(37)51(40-18-8-6-16-38(40)48)53-42-26-23-32-21-22-33-12-11-29-55-52(33)49(32)50(42)41-19-9-10-20-45(41)56-53;1-3-14-32(15-4-1)47-52-48(33-16-5-2-6-17-33)54-49(53-47)44-36-21-9-7-19-34(36)43(35-20-8-10-22-37(35)44)46-39-28-27-30-25-26-31-18-13-29-50-45(31)41(30)42(39)38-23-11-12-24-40(38)51-46/h2-31H;1-29H
• InChIKey: GELFCLQXOYLUJL-UHFFFAOYSA-N
• XLogP: 26.63
• TPSA: 99.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.66
LogP ≤ 5	26.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The IUPAC name of 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 158231591) is 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

What is the SMILES notation for 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The canonical SMILES for 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4ccc6cccnc6c45)c4ccccc34)ccc1n2-c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4ccc6cccnc6c45)c4ccccc34)n2)cc1.

What is the InChIKey of 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The InChIKey is GELFCLQXOYLUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4.C49H29N5/c1-54-35-25-28-47-44(31-35)43-30-34(24-27-46(43)57(47)36-13-3-2-4-14-36)48-37-15-5-7-17-39(37)51(40-18-8-6-16-38(40)48)53-42-26-23-32-21-22-33-12-11-29-55-52(33)49(32)50(42)41-19-9-10-20-45(41)56-53;1-3-14-32(15-4-1)47-52-48(33-16-5-2-6-17-33)54-49(53-47)44-36-21-9-7-19-34(36)43(35-20-8-10-22-37(35)44)46-39-28-27-30-25-26-31-18-13-29-50-45(31)41(30)42(39)38-23-11-12-24-40(38)51-46/h2-31H;1-29H.

What are the key properties of 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 1410.66 g/mol, XLogP of 26.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[10-(6-isocyano-9-phenylcarbazol-3-yl)anthracen-9-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 158231591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).