(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine

C51H39N3 — CID 144730553

IUPAC(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccc(-c2ccc4[nH]c5ccccc5c4c2)cc1-3
InChIInChI=1S/C51H39N3/c1-32(34-15-7-5-8-16-34)27-48(35-17-9-6-10-18-35)52-33(2)54-49-22-14-12-20-39(49)43-30-41-40-28-36(23-25-44(40)51(3,4)45(41)31-50(43)54)37-24-26-47-42(29-37)38-19-11-13-21-46(38)53-47/h5-31,53H,2H2,1,3-4H3/b32-27+,52-48+
InChIKeyMIOBHDBULOVJLQ-JSINWUGVSA-N
MW693.89 g/mol
LogP13.42
Rot. Bonds6

About (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine

(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine (PubChem CID 144730553) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
PubChem CID144730553
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccc(-c2ccc4[nH]c5ccccc5c4c2)cc1-3
InChIInChI=1S/C51H39N3/c1-32(34-15-7-5-8-16-34)27-48(35-17-9-6-10-18-35)52-33(2)54-49-22-14-12-20-39(49)43-30-41-40-28-36(23-25-44(40)51(3,4)45(41)31-50(43)54)37-24-26-47-42(29-37)38-19-11-13-21-46(38)53-47/h5-31,53H,2H2,1,3-4H3/b32-27+,52-48+
InChIKeyMIOBHDBULOVJLQ-JSINWUGVSA-N
XLogP13.42
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine with MolForge

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Related Compounds

7,7-dimethyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)indeno[2,1-b]carbazole-5-carboximidamide
CID 154035967
N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine
CID 144564945
N-[4-(9H-carbazol-3-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 59306861
N-(1-carbazol-9-ylethenyl)-1-phenylethanimine
CID 174072422
2-(9,9-dimethylfluoren-2-yl)-9H-carbazole
CID 126651978
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
5-[(3E)-4-(3,5-diphenylphenyl)penta-1,3-dien-2-yl]-7,7-dimethyl-9,10-dihydroindeno[2,1-b]carbazole
CID 145017127
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
5-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 146534738
5-(3,5-diphenylphenyl)-2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90337279
2-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazole
CID 145126088
7-(3,3-dimethyl-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl)-3,3-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane;methanamine
CID 145261475

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
The IUPAC name of (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine (CID 144730553) is (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine.
What is the SMILES notation for (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
The canonical SMILES for (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine is C=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccc(-c2ccc4[nH]c5ccccc5c4c2)cc1-3.
What is the InChIKey of (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
The InChIKey is MIOBHDBULOVJLQ-JSINWUGVSA-N. The full InChI is InChI=1S/C51H39N3/c1-32(34-15-7-5-8-16-34)27-48(35-17-9-6-10-18-35)52-33(2)54-49-22-14-12-20-39(49)43-30-41-40-28-36(23-25-44(40)51(3,4)45(41)31-50(43)54)37-24-26-47-42(29-37)38-19-11-13-21-46(38)53-47/h5-31,53H,2H2,1,3-4H3/b32-27+,52-48+.
What are the key properties of (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine has a molecular weight of 693.89 g/mol, XLogP of 13.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine is sourced from PubChem (CID 144730553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).