21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C68H43N3 — CID 129124167

About 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129124167) has the molecular formula C68H43N3 and a molecular weight of 902.11 g/mol. Its IUPAC name is 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129124167
• Molecular Formula: C68H43N3
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.35
• IUPAC Name: 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C68H43N3/c1-3-19-47(20-4-1)68(48-21-5-2-6-22-48)58-29-13-7-28-57(58)65-59(68)40-39-56-51-23-8-14-30-60(51)69-67(66(56)65)45-37-35-44(36-38-45)46-41-49(70-61-31-15-9-24-52(61)53-25-10-16-32-62(53)70)43-50(42-46)71-63-33-17-11-26-54(63)55-27-12-18-34-64(55)71/h1-43H
• InChIKey: WJMGOLBTYAUOHT-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129124167) is 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c(-c3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is WJMGOLBTYAUOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3/c1-3-19-47(20-4-1)68(48-21-5-2-6-22-48)58-29-13-7-28-57(58)65-59(68)40-39-56-51-23-8-14-30-60(51)69-67(66(56)65)45-37-35-44(36-38-45)46-41-49(70-61-31-15-9-24-52(61)53-25-10-16-32-62(53)70)43-50(42-46)71-63-33-17-11-26-54(63)55-27-12-18-34-64(55)71/h1-43H.

What are the key properties of 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 902.11 g/mol, XLogP of 17.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129124167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).