4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole

C48H36N2 — CID 170200539

IUPAC4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole
SMILESC=C1/C(c2cccc3c2c2ccccc2n3-c2cccc(-c3ccccc3)c2)=C\C=C/N(c2cccc(C3=CC=CCC3)c2)c2ccccc21
InChIInChI=1S/C48H36N2/c1-34-41(27-15-31-49(45-28-10-8-24-42(34)45)39-22-12-20-37(32-39)35-16-4-2-5-17-35)43-26-14-30-47-48(43)44-25-9-11-29-46(44)50(47)40-23-13-21-38(33-40)36-18-6-3-7-19-36/h2-4,6-16,18-33H,1,5,17H2/b31-15-,41-27+
InChIKeyLCBAAMLWZTYIEO-ZLXLTWNKSA-N
MW640.83 g/mol
LogP12.95
Rot. Bonds5

About 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole

4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 170200539) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

Compound Name4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole
PubChem CID170200539
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole
SMILESC=C1/C(c2cccc3c2c2ccccc2n3-c2cccc(-c3ccccc3)c2)=C\C=C/N(c2cccc(C3=CC=CCC3)c2)c2ccccc21
InChIInChI=1S/C48H36N2/c1-34-41(27-15-31-49(45-28-10-8-24-42(34)45)39-22-12-20-37(32-39)35-16-4-2-5-17-35)43-26-14-30-47-48(43)44-25-9-11-29-46(44)50(47)40-23-13-21-38(33-40)36-18-6-3-7-19-36/h2-4,6-16,18-33H,1,5,17H2/b31-15-,41-27+
InChIKeyLCBAAMLWZTYIEO-ZLXLTWNKSA-N
XLogP12.95
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[3-(4-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702950
9-(2-phenylphenyl)-4-[9-(3-phenylphenyl)carbazol-4-yl]carbazole
CID 138474938
3-cyclohexa-1,3-dien-1-yl-9-(2-dibenzofuran-4-yl-9-phenylcarbazol-4-yl)-6-phenylcarbazole
CID 163435129
4-(3-phenylphenyl)-9-[9-(3-phenylphenyl)carbazol-4-yl]carbazole
CID 171457959
5-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)carbazol-1-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 129136291
4-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 165386055
5-phenyl-9-(3-phenylphenyl)-3-[4-[9-(2-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 139319609
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
5-phenyl-9-(3-phenylphenyl)-3-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 134369790
9-(3-phenylphenyl)-3-[2-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]carbazole
CID 165386007
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
9-phenyl-4-[4-(3-phenylphenyl)carbazol-9-yl]carbazole
CID 171458457

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole?
The IUPAC name of 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole (CID 170200539) is 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole.
What is the SMILES notation for 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole?
The canonical SMILES for 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole is C=C1/C(c2cccc3c2c2ccccc2n3-c2cccc(-c3ccccc3)c2)=C\C=C/N(c2cccc(C3=CC=CCC3)c2)c2ccccc21.
What is the InChIKey of 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole?
The InChIKey is LCBAAMLWZTYIEO-ZLXLTWNKSA-N. The full InChI is InChI=1S/C48H36N2/c1-34-41(27-15-31-49(45-28-10-8-24-42(34)45)39-22-12-20-37(32-39)35-16-4-2-5-17-35)43-26-14-30-47-48(43)44-25-9-11-29-46(44)50(47)40-23-13-21-38(33-40)36-18-6-3-7-19-36/h2-4,6-16,18-33H,1,5,17H2/b31-15-,41-27+.
What are the key properties of 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole?
4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 640.83 g/mol, XLogP of 12.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E)-1-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-methylidene-1-benzazocin-5-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 170200539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).