9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine

C54H35N3O — CID 164795463

About 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine

9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine (PubChem CID 164795463) has the molecular formula C54H35N3O and a molecular weight of 741.89 g/mol. Its IUPAC name is 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine
• PubChem CID: 164795463
• Molecular Formula: C54H35N3O
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.28
• IUPAC Name: 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3cccc4c5cccc6c5n(c34)-c3ccccc3O6)cc2)cc1
• InChI: InChI=1S/C54H35N3O/c1-4-14-36(15-5-1)38-28-32-48-46(34-38)47-35-42(55(39-16-6-2-7-17-39)40-18-8-3-9-19-40)31-33-49(47)56(48)41-29-26-37(27-30-41)43-20-12-21-44-45-22-13-25-52-54(45)57(53(43)44)50-23-10-11-24-51(50)58-52/h1-35H
• InChIKey: HNBHCBAJKWCMEC-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine?

The IUPAC name of 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine (CID 164795463) is 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine.

What is the SMILES notation for 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine?

The canonical SMILES for 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine is c1ccc(-c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(-c3cccc4c5cccc6c5n(c34)-c3ccccc3O6)cc2)cc1.

What is the InChIKey of 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine?

The InChIKey is HNBHCBAJKWCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O/c1-4-14-36(15-5-1)38-28-32-48-46(34-38)47-35-42(55(39-16-6-2-7-17-39)40-18-8-3-9-19-40)31-33-49(47)56(48)41-29-26-37(27-30-41)43-20-12-21-44-45-22-13-25-52-54(45)57(53(43)44)50-23-10-11-24-51(50)58-52/h1-35H.

What are the key properties of 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine?

9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine has a molecular weight of 741.89 g/mol, XLogP of 14.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-3-yl)phenyl]-N,N,6-triphenylcarbazol-3-amine is sourced from PubChem (CID 164795463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).