3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole

C49H34N2 — CID 170205271

IUPAC3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
SMILESC#C/C=C(\C=C/C)c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc32)c1
InChIInChI=1S/C49H34N2/c1-3-14-34(15-4-2)36-18-12-20-40(30-36)50-46-24-10-8-22-42(46)44-32-38(26-28-48(44)50)39-27-29-49-45(33-39)43-23-9-11-25-47(43)51(49)41-21-13-19-37(31-41)35-16-6-5-7-17-35/h1,4-33H,2H3/b15-4-,34-14+
InChIKeyONEUNBRXFCJPAM-XPQGECQZSA-N
MW650.83 g/mol
LogP12.81
Rot. Bonds6

About 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole

3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 170205271) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
PubChem CID170205271
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
SMILESC#C/C=C(\C=C/C)c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc32)c1
InChIInChI=1S/C49H34N2/c1-3-14-34(15-4-2)36-18-12-20-40(30-36)50-46-24-10-8-22-42(46)44-32-38(26-28-48(44)50)39-27-29-49-45(33-39)43-23-9-11-25-47(43)51(49)41-21-13-19-37(31-41)35-16-6-5-7-17-35/h1,4-33H,2H3/b15-4-,34-14+
InChIKeyONEUNBRXFCJPAM-XPQGECQZSA-N
XLogP12.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
6-[9-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-6-hydroxycarbazol-3-yl]-9-(4-phenylphenyl)carbazol-3-ol
CID 142356989
9-[3-(3,5-diphenylphenyl)phenyl]-3-[9-[3-[3-[3-[9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazol-3-yl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265445
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161418420
3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161279377
9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-[9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 167244726
9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118014168
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002
3-(4-carbazol-9-ylphenyl)-9-(3-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 159533505
3-[3-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]-5-phenylphenyl]-9-phenylcarbazole
CID 129225827
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)carbazole;9-phenyl-3-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 160802199
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165386227

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?
The IUPAC name of 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole (CID 170205271) is 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole is C#C/C=C(\C=C/C)c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)ccc32)c1.
What is the InChIKey of 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?
The InChIKey is ONEUNBRXFCJPAM-XPQGECQZSA-N. The full InChI is InChI=1S/C49H34N2/c1-3-14-34(15-4-2)36-18-12-20-40(30-36)50-46-24-10-8-22-42(46)44-32-38(26-28-48(44)50)39-27-29-49-45(33-39)43-23-9-11-25-47(43)51(49)41-21-13-19-37(31-41)35-16-6-5-7-17-35/h1,4-33H,2H3/b15-4-,34-14+.
What are the key properties of 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole?
3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 650.83 g/mol, XLogP of 12.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 170205271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).