2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine

C68H50N2 — CID 118509200

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine

2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine (PubChem CID 118509200) has the molecular formula C68H50N2 and a molecular weight of 895.16 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine
• PubChem CID: 118509200
• Molecular Formula: C68H50N2
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.40
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine
• SMILES: C=C/C=C\C1=C(C)c2cc(N(c3ccccc3)c3ccccc3-c3cccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c4)c3)ccc2C1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C68H50N2/c1-3-4-34-63-48(2)62-47-58(42-44-64(62)68(63,54-26-11-6-12-27-54)55-28-13-7-14-29-55)69(56-30-15-8-16-31-56)65-35-19-17-32-59(65)53-25-21-24-51(45-53)52-39-43-61-60-33-18-20-36-66(60)70(67(61)46-52)57-40-37-50(38-41-57)49-22-9-5-10-23-49/h3-47H,1H2,2H3/b34-4-
• InChIKey: CDHDQFRRLABJEB-WCZQDWPISA-N
• XLogP: 18.12
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine (CID 118509200) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine is C=C/C=C\C1=C(C)c2cc(N(c3ccccc3)c3ccccc3-c3cccc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c5c4)c3)ccc2C1(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine?

The InChIKey is CDHDQFRRLABJEB-WCZQDWPISA-N. The full InChI is InChI=1S/C68H50N2/c1-3-4-34-63-48(2)62-47-58(42-44-64(62)68(63,54-26-11-6-12-27-54)55-28-13-7-14-29-55)69(56-30-15-8-16-31-56)65-35-19-17-32-59(65)53-25-21-24-51(45-53)52-39-43-61-60-33-18-20-36-66(60)70(67(61)46-52)57-40-37-50(38-41-57)49-22-9-5-10-23-49/h3-47H,1H2,2H3/b34-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine?

2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine has a molecular weight of 895.16 g/mol, XLogP of 18.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,1,1-triphenyl-N-[2-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]inden-5-amine is sourced from PubChem (CID 118509200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).