1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole

C46H27NO — CID 90433525

About 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole

1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole (PubChem CID 90433525) has the molecular formula C46H27NO and a molecular weight of 609.73 g/mol. Its IUPAC name is 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole.

Molecular Properties

• Compound Name: 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole
• PubChem CID: 90433525
• Molecular Formula: C46H27NO
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.21
• IUPAC Name: 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole
• SMILES: c1ccc2c(c1)[nH]c1c(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cccc12
• InChI: InChI=1S/C46H27NO/c1-3-15-31-28(12-1)29-13-2-8-20-37(29)46-44(31)38-25-24-27(26-41(38)48-46)42-32-16-4-6-18-34(32)43(35-19-7-5-17-33(35)42)39-22-11-21-36-30-14-9-10-23-40(30)47-45(36)39/h1-26,47H
• InChIKey: IMNFAAQDWNWLHP-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 28.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole?

The IUPAC name of 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole (CID 90433525) is 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole.

What is the SMILES notation for 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole?

The canonical SMILES for 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole is c1ccc2c(c1)[nH]c1c(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cccc12.

What is the InChIKey of 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole?

The InChIKey is IMNFAAQDWNWLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NO/c1-3-15-31-28(12-1)29-13-2-8-20-37(29)46-44(31)38-25-24-27(26-41(38)48-46)42-32-16-4-6-18-34(32)43(35-19-7-5-17-33(35)42)39-22-11-21-36-30-14-9-10-23-40(30)47-45(36)39/h1-26,47H.

What are the key properties of 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole?

1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole has a molecular weight of 609.73 g/mol, XLogP of 13.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9H-carbazole is sourced from PubChem (CID 90433525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).