N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine

C44H28N2O — CID 170779093

About N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine

N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine (PubChem CID 170779093) has the molecular formula C44H28N2O and a molecular weight of 600.72 g/mol. Its IUPAC name is N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine.

Molecular Properties

• Compound Name: N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine
• PubChem CID: 170779093
• Molecular Formula: C44H28N2O
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine
• SMILES: c1ccc(N(c2ccc3c(ccc4cc5oc6ccccc6c5cc43)c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C44H28N2O/c1-3-11-31(12-4-1)45(34-22-24-37-36-15-7-9-17-41(36)46(42(37)27-34)32-13-5-2-6-14-32)33-21-23-35-29(25-33)19-20-30-26-44-40(28-39(30)35)38-16-8-10-18-43(38)47-44/h1-28H
• InChIKey: LEFQEVIAGICNEH-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	12.46
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 N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine?

The IUPAC name of N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine (CID 170779093) is N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine.

What is the SMILES notation for N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine?

The canonical SMILES for N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine is c1ccc(N(c2ccc3c(ccc4cc5oc6ccccc6c5cc43)c2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.

What is the InChIKey of N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine?

The InChIKey is LEFQEVIAGICNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O/c1-3-11-31(12-4-1)45(34-22-24-37-36-15-7-9-17-41(36)46(42(37)27-34)32-13-5-2-6-14-32)33-21-23-35-29(25-33)19-20-30-26-44-40(28-39(30)35)38-16-8-10-18-43(38)47-44/h1-28H.

What are the key properties of N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine?

N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine has a molecular weight of 600.72 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine is sourced from PubChem (CID 170779093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).