15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C70H44N2 — CID 90397353

About 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 90397353) has the molecular formula C70H44N2 and a molecular weight of 917.16 g/mol. Its IUPAC name is 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 90397353
• Molecular Formula: C70H44N2
• Molecular Weight: 917.16 g/mol
• Exact Mass: 916.38
• IUPAC Name: 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: [2H]c1c([2H])c(-c2cc(-c3cc4ccc5cccc6c5c4c(c3)n6-c3ccccc3)cc(-c3cc4ccc5cccc6c5c4c(c3)n6-c3ccccc3)c2)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C70H44N2/c1-5-15-45(16-6-1)53-37-54(46-17-7-2-8-18-46)39-55(38-53)47-27-29-48(30-28-47)56-40-57(59-35-51-33-31-49-19-13-25-63-67(49)69(51)65(43-59)71(63)61-21-9-3-10-22-61)42-58(41-56)60-36-52-34-32-50-20-14-26-64-68(50)70(52)66(44-60)72(64)62-23-11-4-12-24-62/h1-44H/i27D,28D,29D,30D
• InChIKey: MXKAIOOPAJRJND-OCUCCEAMSA-N
• XLogP: 19.06
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.16
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The IUPAC name of 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 90397353) is 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

What is the SMILES notation for 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The canonical SMILES for 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is [2H]c1c([2H])c(-c2cc(-c3cc4ccc5cccc6c5c4c(c3)n6-c3ccccc3)cc(-c3cc4ccc5cccc6c5c4c(c3)n6-c3ccccc3)c2)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The InChIKey is MXKAIOOPAJRJND-OCUCCEAMSA-N. The full InChI is InChI=1S/C70H44N2/c1-5-15-45(16-6-1)53-37-54(46-17-7-2-8-18-46)39-55(38-53)47-27-29-48(30-28-47)56-40-57(59-35-51-33-31-49-19-13-25-63-67(49)69(51)65(43-59)71(63)61-21-9-3-10-22-61)42-58(41-56)60-36-52-34-32-50-20-14-26-64-68(50)70(52)66(44-60)72(64)62-23-11-4-12-24-62/h1-44H/i27D,28D,29D,30D.

What are the key properties of 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 917.16 g/mol, XLogP of 19.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 90397353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).