7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide

C41H34N4O — CID 170930562

About 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide

7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide (PubChem CID 170930562) has the molecular formula C41H34N4O and a molecular weight of 598.75 g/mol. Its IUPAC name is 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide.

Molecular Properties

• Compound Name: 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide
• PubChem CID: 170930562
• Molecular Formula: C41H34N4O
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.27
• IUPAC Name: 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide
• SMILES: C[N+]1=[C-]N(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C41H34N4O/c1-41(2,3)28-22-23-42-40(24-28)45-38-19-10-7-16-34(38)35-21-20-31(26-39(35)45)46-30-13-11-12-29(25-30)44-27-43(4)36-17-8-5-14-32(36)33-15-6-9-18-37(33)44/h5-26H,1-4H3
• InChIKey: XHPDURWTPMBOQW-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 33.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide?

The IUPAC name of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide (CID 170930562) is 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide.

What is the SMILES notation for 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide?

The canonical SMILES for 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide is C[N+]1=[C-]N(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc2-c2ccccc21.

What is the InChIKey of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide?

The InChIKey is XHPDURWTPMBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4O/c1-41(2,3)28-22-23-42-40(24-28)45-38-19-10-7-16-34(38)35-21-20-31(26-39(35)45)46-30-13-11-12-29(25-30)44-27-43(4)36-17-8-5-14-32(36)33-15-6-9-18-37(33)44/h5-26H,1-4H3.

What are the key properties of 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide?

7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide has a molecular weight of 598.75 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-6H-benzo[d][1,3]benzodiazepin-5-ium-6-ide is sourced from PubChem (CID 170930562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).