16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C64H45N5 — CID 167186001

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 167186001) has the molecular formula C64H45N5 and a molecular weight of 884.10 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 167186001
• Molecular Formula: C64H45N5
• Molecular Weight: 884.10 g/mol
• Exact Mass: 883.37
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3-c1cc(C2=CC=C3C(C2)c2ccccc2N3c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C64H45N5/c1-64(2)54-32-30-40-18-12-13-25-48(40)60(54)53-38-52-50-27-15-17-29-57(50)69(59(52)39-55(53)64)47-35-44(43-31-33-58-51(37-43)49-26-14-16-28-56(49)68(58)46-23-10-5-11-24-46)34-45(36-47)63-66-61(41-19-6-3-7-20-41)65-62(67-63)42-21-8-4-9-22-42/h3-36,38-39,51H,37H2,1-2H3
• InChIKey: YYVJWWUAXOFNEV-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.10
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 167186001) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)c1ccccc1n3-c1cc(C2=CC=C3C(C2)c2ccccc2N3c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is YYVJWWUAXOFNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N5/c1-64(2)54-32-30-40-18-12-13-25-48(40)60(54)53-38-52-50-27-15-17-29-57(50)69(59(52)39-55(53)64)47-35-44(43-31-33-58-51(37-43)49-26-14-16-28-56(49)68(58)46-23-10-5-11-24-46)34-45(36-47)63-66-61(41-19-6-3-7-20-41)65-62(67-63)42-21-8-4-9-22-42/h3-36,38-39,51H,37H2,1-2H3.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 884.10 g/mol, XLogP of 16.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 167186001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).