9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole

C41H32BNO2 — CID 144879672

About 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole

9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole (PubChem CID 144879672) has the molecular formula C41H32BNO2 and a molecular weight of 581.52 g/mol. Its IUPAC name is 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole
• PubChem CID: 144879672
• Molecular Formula: C41H32BNO2
• Molecular Weight: 581.52 g/mol
• Exact Mass: 581.25
• IUPAC Name: 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole
• SMILES: Cc1ccc2c(c1)Oc1cc(-c3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)cc3C)cc3c1B2c1ccc(C)cc1O3
• InChI: InChI=1S/C41H32BNO2/c1-23-8-14-35-31(16-23)32-17-24(2)9-15-36(32)43(35)29-10-11-30(27(5)20-29)28-21-39-41-40(22-28)45-38-19-26(4)7-13-34(38)42(41)33-12-6-25(3)18-37(33)44-39/h6-22H,1-5H3
• InChIKey: OPWVNUDDSOXLDN-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole?

The IUPAC name of 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole (CID 144879672) is 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole.

What is the SMILES notation for 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole?

The canonical SMILES for 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)Oc1cc(-c3ccc(-n4c5ccc(C)cc5c5cc(C)ccc54)cc3C)cc3c1B2c1ccc(C)cc1O3.

What is the InChIKey of 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole?

The InChIKey is OPWVNUDDSOXLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BNO2/c1-23-8-14-35-31(16-23)32-17-24(2)9-15-36(32)43(35)29-10-11-30(27(5)20-29)28-21-39-41-40(22-28)45-38-19-26(4)7-13-34(38)42(41)33-12-6-25(3)18-37(33)44-39/h6-22H,1-5H3.

What are the key properties of 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole?

9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole has a molecular weight of 581.52 g/mol, XLogP of 8.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(5,17-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 144879672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).