5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine

C94H70N4 — CID 176815097

About 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine

5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 176815097) has the molecular formula C94H70N4 and a molecular weight of 1255.62 g/mol. Its IUPAC name is 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine
• PubChem CID: 176815097
• Molecular Formula: C94H70N4
• Molecular Weight: 1255.62 g/mol
• Exact Mass: 1254.56
• IUPAC Name: 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine
• SMILES: CC(C)(C)c1cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c2)cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C94H70N4/c1-94(2,3)73-60-78(95(74-42-26-44-76(62-74)97-88-54-20-16-46-84(88)85-47-17-21-55-89(85)97)92-80(67-34-12-6-13-35-67)50-28-52-82(92)71-40-24-38-69(58-71)65-30-8-4-9-31-65)64-79(61-73)96(75-43-27-45-77(63-75)98-90-56-22-18-48-86(90)87-49-19-23-57-91(87)98)93-81(68-36-14-7-15-37-68)51-29-53-83(93)72-41-25-39-70(59-72)66-32-10-5-11-33-66/h4-64H,1-3H3
• InChIKey: MSLWSMFAXBVWCD-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.62
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine?

The IUPAC name of 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine (CID 176815097) is 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine?

The canonical SMILES for 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine is CC(C)(C)c1cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c2)cc(N(c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c(-c3ccccc3)cccc2-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine?

The InChIKey is MSLWSMFAXBVWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H70N4/c1-94(2,3)73-60-78(95(74-42-26-44-76(62-74)97-88-54-20-16-46-84(88)85-47-17-21-55-89(85)97)92-80(67-34-12-6-13-35-67)50-28-52-82(92)71-40-24-38-69(58-71)65-30-8-4-9-31-65)64-79(61-73)96(75-43-27-45-77(63-75)98-90-56-22-18-48-86(90)87-49-19-23-57-91(87)98)93-81(68-36-14-7-15-37-68)51-29-53-83(93)72-41-25-39-70(59-72)66-32-10-5-11-33-66/h4-64H,1-3H3.

What are the key properties of 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine?

5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 1255.62 g/mol, XLogP of 26.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N,3-N-bis[2-phenyl-6-(3-phenylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 176815097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).