3-butyl-9-(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)-6-pentan-2-ylcarbazole

C41H40BNO2 — CID 144879096

About 3-butyl-9-(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)-6-pentan-2-ylcarbazole

3-butyl-9-(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)-6-pentan-2-ylcarbazole (PubChem CID 144879096) has the molecular formula C41H40BNO2 and a molecular weight of 589.59 g/mol. Its IUPAC name is 3-butyl-9-(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)-6-pentan-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-butyl-9-(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)-6-pentan-2-ylcarbazole
• PubChem CID: 144879096
• Molecular Formula: C41H40BNO2
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.32
• IUPAC Name: 3-butyl-9-(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)-6-pentan-2-ylcarbazole
• SMILES: CCCCc1ccc2c(c1)c1cc(C(C)CCC)ccc1n2-c1cc2c3c(c1)Oc1cc(C)ccc1B3c1ccc(C)cc1O2
• InChI: InChI=1S/C41H40BNO2/c1-6-8-10-28-13-17-35-31(21-28)32-22-29(27(5)9-7-2)14-18-36(32)43(35)30-23-39-41-40(24-30)45-38-20-26(4)12-16-34(38)42(41)33-15-11-25(3)19-37(33)44-39/h11-24,27H,6-10H2,1-5H3
• InChIKey: IYUICZJOJZXUSL-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	9.37
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 3-butyl-9-(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)-6-pentan-2-ylcarbazole?

The IUPAC name of 3-butyl-9-(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)-6-pentan-2-ylcarbazole (CID 144879096) is 3-butyl-9-(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)-6-pentan-2-ylcarbazole.

What is the SMILES notation for 3-butyl-9-(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)-6-pentan-2-ylcarbazole?

The canonical SMILES for 3-butyl-9-(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)-6-pentan-2-ylcarbazole is CCCCc1ccc2c(c1)c1cc(C(C)CCC)ccc1n2-c1cc2c3c(c1)Oc1cc(C)ccc1B3c1ccc(C)cc1O2.

What is the InChIKey of 3-butyl-9-(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)-6-pentan-2-ylcarbazole?

The InChIKey is IYUICZJOJZXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40BNO2/c1-6-8-10-28-13-17-35-31(21-28)32-22-29(27(5)9-7-2)14-18-36(32)43(35)30-23-39-41-40(24-30)45-38-20-26(4)12-16-34(38)42(41)33-15-11-25(3)19-37(33)44-39/h11-24,27H,6-10H2,1-5H3.

What are the key properties of 3-butyl-9-(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)-6-pentan-2-ylcarbazole?

3-butyl-9-(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)-6-pentan-2-ylcarbazole has a molecular weight of 589.59 g/mol, XLogP of 9.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-9-(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)-6-pentan-2-ylcarbazole is sourced from PubChem (CID 144879096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).