5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine

C74H61ClIN3 — CID 169076568

About 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine

5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine (PubChem CID 169076568) has the molecular formula C74H61ClIN3 and a molecular weight of 1154.68 g/mol. Its IUPAC name is 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine
• PubChem CID: 169076568
• Molecular Formula: C74H61ClIN3
• Molecular Weight: 1154.68 g/mol
• Exact Mass: 1153.36
• IUPAC Name: 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2cc(Cl)cc(N(c3cccc(I)c3)c3c(-c4ccccc4)cccc3-c3ccccc3)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
• InChI: InChI=1S/C74H61ClIN3/c1-73(2,3)54-39-41-69-67(43-54)68-44-55(74(4,5)6)40-42-70(68)79(69)60-34-20-33-59(48-60)78(72-65(52-27-15-9-16-28-52)37-22-38-66(72)53-29-17-10-18-30-53)62-46-56(75)45-61(49-62)77(58-32-19-31-57(76)47-58)71-63(50-23-11-7-12-24-50)35-21-36-64(71)51-25-13-8-14-26-51/h7-49H,1-6H3
• InChIKey: JBXQEDDMLHYUMM-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.68
LogP ≤ 5	22.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine?

The IUPAC name of 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine (CID 169076568) is 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine.

What is the SMILES notation for 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine?

The canonical SMILES for 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(N(c2cc(Cl)cc(N(c3cccc(I)c3)c3c(-c4ccccc4)cccc3-c3ccccc3)c2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1.

What is the InChIKey of 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine?

The InChIKey is JBXQEDDMLHYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61ClIN3/c1-73(2,3)54-39-41-69-67(43-54)68-44-55(74(4,5)6)40-42-70(68)79(69)60-34-20-33-59(48-60)78(72-65(52-27-15-9-16-28-52)37-22-38-66(72)53-29-17-10-18-30-53)62-46-56(75)45-61(49-62)77(58-32-19-31-57(76)47-58)71-63(50-23-11-7-12-24-50)35-21-36-64(71)51-25-13-8-14-26-51/h7-49H,1-6H3.

What are the key properties of 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine?

5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine has a molecular weight of 1154.68 g/mol, XLogP of 22.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N,3-N-bis(2,6-diphenylphenyl)-3-N-(3-iodophenyl)benzene-1,3-diamine is sourced from PubChem (CID 169076568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).