9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole

C83H56N4 — CID 89334592

About 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole

9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole (PubChem CID 89334592) has the molecular formula C83H56N4 and a molecular weight of 1109.39 g/mol. Its IUPAC name is 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
• PubChem CID: 89334592
• Molecular Formula: C83H56N4
• Molecular Weight: 1109.39 g/mol
• Exact Mass: 1108.45
• IUPAC Name: 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1ccc(-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc3c2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C83H56N4/c1-3-4-30-72-54(2)63-21-7-14-31-73(63)84(72)59-50-42-57(43-51-59)82-80(55-38-46-60(47-39-55)85-74-32-15-8-22-64(74)65-23-9-16-33-75(65)85)70-28-5-6-29-71(70)81(56-40-48-61(49-41-56)86-76-34-17-10-24-66(76)67-25-11-18-35-77(67)86)83(82)58-44-52-62(53-45-58)87-78-36-19-12-26-68(78)69-27-13-20-37-79(69)87/h3-53H,1H2,2H3/b30-4-
• InChIKey: HTWKKGLFSZVHTI-JBXBRNPSSA-N
• XLogP: 22.25
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.39
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole (CID 89334592) is 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole is C=C/C=C\c1c(C)c2ccccc2n1-c1ccc(-c2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc3c2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole?

The InChIKey is HTWKKGLFSZVHTI-JBXBRNPSSA-N. The full InChI is InChI=1S/C83H56N4/c1-3-4-30-72-54(2)63-21-7-14-31-73(63)84(72)59-50-42-57(43-51-59)82-80(55-38-46-60(47-39-55)85-74-32-15-8-22-64(74)65-23-9-16-33-75(65)85)70-28-5-6-29-71(70)81(56-40-48-61(49-41-56)86-76-34-17-10-24-66(76)67-25-11-18-35-77(67)86)83(82)58-44-52-62(53-45-58)87-78-36-19-12-26-68(78)69-27-13-20-37-79(69)87/h3-53H,1H2,2H3/b30-4-.

What are the key properties of 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole?

9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole has a molecular weight of 1109.39 g/mol, XLogP of 22.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole is sourced from PubChem (CID 89334592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).