9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C52H39N3 — CID 176824256

About 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 176824256) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 176824256
• Molecular Formula: C52H39N3
• Molecular Weight: 705.91 g/mol
• Exact Mass: 705.31
• IUPAC Name: 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c3cc(-c4ccccc4-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)ccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C52H39N3/c1-52(2,3)35-27-28-39-42-32-34(26-29-46(42)54(49(39)33-35)37-18-8-5-9-19-37)38-20-10-13-23-43(38)55-45-25-15-12-22-41(45)51-48(55)31-30-47-50(51)40-21-11-14-24-44(40)53(47)36-16-6-4-7-17-36/h4-33H,1-3H3
• InChIKey: FSQIMINIACMCRH-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.91
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 176824256) is 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC(C)(C)c1ccc2c3cc(-c4ccccc4-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)ccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is FSQIMINIACMCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-52(2,3)35-27-28-39-42-32-34(26-29-46(42)54(49(39)33-35)37-18-8-5-9-19-37)38-20-10-13-23-43(38)55-45-25-15-12-22-41(45)51-48(55)31-30-47-50(51)40-21-11-14-24-44(40)53(47)36-16-6-4-7-17-36/h4-33H,1-3H3.

What are the key properties of 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 705.91 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(7-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 176824256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).