4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole

C38H27BN2O2 — CID 163538710

About 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole

4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole (PubChem CID 163538710) has the molecular formula C38H27BN2O2 and a molecular weight of 554.46 g/mol. Its IUPAC name is 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole.

Molecular Properties

• Compound Name: 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
• PubChem CID: 163538710
• Molecular Formula: C38H27BN2O2
• Molecular Weight: 554.46 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
• SMILES: CC(C)c1cccc2c1c1ccccc1n2-c1cc2c3c(c1)Oc1ccc(-c4ccncc4)cc1B3c1ccccc1O2
• InChI: InChI=1S/C38H27BN2O2/c1-23(2)27-9-7-12-32-37(27)28-8-3-5-11-31(28)41(32)26-21-35-38-36(22-26)43-34-15-14-25(24-16-18-40-19-17-24)20-30(34)39(38)29-10-4-6-13-33(29)42-35/h3-23H,1-2H3
• InChIKey: DZFHRCRQFSIUCR-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The IUPAC name of 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole (CID 163538710) is 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole.

What is the SMILES notation for 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The canonical SMILES for 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole is CC(C)c1cccc2c1c1ccccc1n2-c1cc2c3c(c1)Oc1ccc(-c4ccncc4)cc1B3c1ccccc1O2.

What is the InChIKey of 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

The InChIKey is DZFHRCRQFSIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27BN2O2/c1-23(2)27-9-7-12-32-37(27)28-8-3-5-11-31(28)41(32)26-21-35-38-36(22-26)43-34-15-14-25(24-16-18-40-19-17-24)20-30(34)39(38)29-10-4-6-13-33(29)42-35/h3-23H,1-2H3.

What are the key properties of 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole?

4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole has a molecular weight of 554.46 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-9-(4-pyridin-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)carbazole is sourced from PubChem (CID 163538710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).