2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole

C50H42N2 — CID 118312814

IUPAC2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole
SMILESC=C1/C=C\C=C/CN(c2cccc(-c3ccccc3)c2)/C=C(C2(C)C=Cc3c(n(-c4cccc(-c5ccccc5)c4)c4ccccc34)C2)\C=C/C1=C
InChIInChI=1S/C50H42N2/c1-37-17-7-6-14-32-51(44-24-15-22-41(33-44)39-18-8-4-9-19-39)36-43(29-28-38(37)2)50(3)31-30-47-46-26-12-13-27-48(46)52(49(47)35-50)45-25-16-23-42(34-45)40-20-10-5-11-21-40/h4-31,33-34,36H,1-2,32,35H2,3H3/b14-6-,17-7-,29-28-,43-36+
InChIKeyIKRSYFNYBKLKMC-ZDJNGDQGSA-N
MW670.90 g/mol
LogP12.73
Rot. Bonds5

About 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole

2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole (PubChem CID 118312814) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole.

Molecular Properties

Compound Name2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole
PubChem CID118312814
Molecular FormulaC50H42N2
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC Name2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole
SMILESC=C1/C=C\C=C/CN(c2cccc(-c3ccccc3)c2)/C=C(C2(C)C=Cc3c(n(-c4cccc(-c5ccccc5)c4)c4ccccc34)C2)\C=C/C1=C
InChIInChI=1S/C50H42N2/c1-37-17-7-6-14-32-51(44-24-15-22-41(33-44)39-18-8-4-9-19-39)36-43(29-28-38(37)2)50(3)31-30-47-46-26-12-13-27-48(46)52(49(47)35-50)45-25-16-23-42(34-45)40-20-10-5-11-21-40/h4-31,33-34,36H,1-2,32,35H2,3H3/b14-6-,17-7-,29-28-,43-36+
InChIKeyIKRSYFNYBKLKMC-ZDJNGDQGSA-N
XLogP12.73
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole with MolForge

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Related Compounds

3-carbazol-9-yl-10-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]-15-(3-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 118137680
9-[3-[4-methyl-3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166750088
8-ethenyl-8-methyl-5-[9-(3-phenylphenyl)carbazol-3-yl]cyclohepta[b]indole
CID 139540524
3-[9-[4-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 163618215
5-phenyl-2-(9-phenylcarbazol-3-yl)-6H-cyclohepta[b]indole
CID 123942675
N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
9-[3-[4-[3-[(3Z,5Z)-7-methylidene-2H-1-benzazonin-1-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 122666790
3-[9-[4-[(6Z,8Z)-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118198571
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
9-[3-[3-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]phenyl]carbazole
CID 166865007
7-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 153329342
9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041263

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole?
The IUPAC name of 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole (CID 118312814) is 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole.
What is the SMILES notation for 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole?
The canonical SMILES for 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole is C=C1/C=C\C=C/CN(c2cccc(-c3ccccc3)c2)/C=C(C2(C)C=Cc3c(n(-c4cccc(-c5ccccc5)c4)c4ccccc34)C2)\C=C/C1=C.
What is the InChIKey of 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole?
The InChIKey is IKRSYFNYBKLKMC-ZDJNGDQGSA-N. The full InChI is InChI=1S/C50H42N2/c1-37-17-7-6-14-32-51(44-24-15-22-41(33-44)39-18-8-4-9-19-39)36-43(29-28-38(37)2)50(3)31-30-47-46-26-12-13-27-48(46)52(49(47)35-50)45-25-16-23-42(34-45)40-20-10-5-11-21-40/h4-31,33-34,36H,1-2,32,35H2,3H3/b14-6-,17-7-,29-28-,43-36+.
What are the key properties of 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole?
2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole has a molecular weight of 670.90 g/mol, XLogP of 12.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,8Z,10Z)-6,7-dimethylidene-1-(3-phenylphenyl)-1-azacyclododeca-2,4,8,10-tetraen-3-yl]-2-methyl-9-(3-phenylphenyl)-1H-carbazole is sourced from PubChem (CID 118312814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).