3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole

C46H45N — CID 156734772

IUPAC3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole
SMILESC/C=C\C=C(\C)C(C)c1cccc(-c2cc(-c3ccc4c(c3)c3cc(C(/C=C\C)=C/C)ccc3n4-c3ccccc3)ccc2C)c1C
InChIInChI=1S/C46H45N/c1-8-11-17-31(4)33(6)40-20-15-21-41(34(40)7)42-28-37(23-22-32(42)5)38-25-27-46-44(30-38)43-29-36(35(10-3)16-9-2)24-26-45(43)47(46)39-18-13-12-14-19-39/h8-30,33H,1-7H3/b11-8-,16-9-,31-17-,35-10+
InChIKeyGNNMSAPROOKGEK-ADDJJAMMSA-N
MW611.87 g/mol
LogP13.34
Rot. Bonds8

About 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole

3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole (PubChem CID 156734772) has the molecular formula C46H45N and a molecular weight of 611.87 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole
PubChem CID156734772
Molecular FormulaC46H45N
Molecular Weight611.87 g/mol
Exact Mass611.36
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole
SMILESC/C=C\C=C(\C)C(C)c1cccc(-c2cc(-c3ccc4c(c3)c3cc(C(/C=C\C)=C/C)ccc3n4-c3ccccc3)ccc2C)c1C
InChIInChI=1S/C46H45N/c1-8-11-17-31(4)33(6)40-20-15-21-41(34(40)7)42-28-37(23-22-32(42)5)38-25-27-46-44(30-38)43-29-36(35(10-3)16-9-2)24-26-45(43)47(46)39-18-13-12-14-19-39/h8-30,33H,1-7H3/b11-8-,16-9-,31-17-,35-10+
InChIKeyGNNMSAPROOKGEK-ADDJJAMMSA-N
XLogP13.34
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 129136328
3-[9-(3,5-diphenylphenyl)-6-phenylcarbazol-3-yl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-(3-phenylphenyl)carbazole
CID 156510418
[6-[4-methyl-3-(2-methylphenyl)phenyl]-9-phenylcarbazol-3-yl]boronic acid;toluene
CID 144558235
3-(4-methyl-3-phenylphenyl)-9-phenylcarbazole
CID 123587918
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole
CID 167292993
2-[7-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]benzo[c]carbazol-2-yl]-7-naphthalen-1-ylbenzo[c]carbazole
CID 145064108
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-phenyl-3-(9-phenylcarbazol-3-yl)-6-(2-propan-2-ylphenyl)carbazole
CID 123284746
ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol
CID 143802769
3-penta-2,4-dien-2-yl-6,9-diphenylcarbazole
CID 123470872
[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
CID 177036038

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole (CID 156734772) is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole is C/C=C\C=C(\C)C(C)c1cccc(-c2cc(-c3ccc4c(c3)c3cc(C(/C=C\C)=C/C)ccc3n4-c3ccccc3)ccc2C)c1C.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole?
The InChIKey is GNNMSAPROOKGEK-ADDJJAMMSA-N. The full InChI is InChI=1S/C46H45N/c1-8-11-17-31(4)33(6)40-20-15-21-41(34(40)7)42-28-37(23-22-32(42)5)38-25-27-46-44(30-38)43-29-36(35(10-3)16-9-2)24-26-45(43)47(46)39-18-13-12-14-19-39/h8-30,33H,1-7H3/b11-8-,16-9-,31-17-,35-10+.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole?
3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole has a molecular weight of 611.87 g/mol, XLogP of 13.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-[4-methyl-3-[2-methyl-3-[(3Z,5Z)-3-methylhepta-3,5-dien-2-yl]phenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 156734772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).