1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole

C43H46BNO — CID 122379695

About 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole

1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole (PubChem CID 122379695) has the molecular formula C43H46BNO and a molecular weight of 603.66 g/mol. Its IUPAC name is 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
• PubChem CID: 122379695
• Molecular Formula: C43H46BNO
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.37
• IUPAC Name: 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
• SMILES: Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C43H46BNO/c1-24(2)31-21-33(25(3)4)41(34(22-31)26(5)6)44-37-13-11-12-14-39(37)46-40-23-32(15-16-38(40)44)45-42-29(9)17-27(7)19-35(42)36-20-28(8)18-30(10)43(36)45/h11-26H,1-10H3
• InChIKey: RNHLMGGVHAHFFS-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

The IUPAC name of 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole (CID 122379695) is 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole.

What is the SMILES notation for 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

The canonical SMILES for 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

The InChIKey is RNHLMGGVHAHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46BNO/c1-24(2)31-21-33(25(3)4)41(34(22-31)26(5)6)44-37-13-11-12-14-39(37)46-40-23-32(15-16-38(40)44)45-42-29(9)17-27(7)19-35(42)36-20-28(8)18-30(10)43(36)45/h11-26H,1-10H3.

What are the key properties of 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole?

1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole has a molecular weight of 603.66 g/mol, XLogP of 10.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,6,8-tetramethyl-9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole is sourced from PubChem (CID 122379695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).