2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole

C43H36BNO2 — CID 158560248

About 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole

2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole (PubChem CID 158560248) has the molecular formula C43H36BNO2 and a molecular weight of 609.58 g/mol. Its IUPAC name is 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole
• PubChem CID: 158560248
• Molecular Formula: C43H36BNO2
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.28
• IUPAC Name: 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole
• SMILES: Cc1ccc2c(c1)Oc1c(C)cc(C)c3c1B2c1cccc(-c2ccc(-n4c5cc(C)c(C)cc5c5cc(C)c(C)cc54)cc2)c1O3
• InChI: InChI=1S/C43H36BNO2/c1-23-11-16-35-39(17-23)46-41-28(6)18-29(7)42-40(41)44(35)36-10-8-9-32(43(36)47-42)30-12-14-31(15-13-30)45-37-21-26(4)24(2)19-33(37)34-20-25(3)27(5)22-38(34)45/h8-22H,1-7H3
• InChIKey: OFIFDPWTBCVROF-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	9.34
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 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole?

The IUPAC name of 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole (CID 158560248) is 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole.

What is the SMILES notation for 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole?

The canonical SMILES for 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole is Cc1ccc2c(c1)Oc1c(C)cc(C)c3c1B2c1cccc(-c2ccc(-n4c5cc(C)c(C)cc5c5cc(C)c(C)cc54)cc2)c1O3.

What is the InChIKey of 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole?

The InChIKey is OFIFDPWTBCVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BNO2/c1-23-11-16-35-39(17-23)46-41-28(6)18-29(7)42-40(41)44(35)36-10-8-9-32(43(36)47-42)30-12-14-31(15-13-30)45-37-21-26(4)24(2)19-33(37)34-20-25(3)27(5)22-38(34)45/h8-22H,1-7H3.

What are the key properties of 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole?

2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole has a molecular weight of 609.58 g/mol, XLogP of 9.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7-tetramethyl-9-[4-(10,12,17-trimethyl-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-6-yl)phenyl]carbazole is sourced from PubChem (CID 158560248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).