N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine

C48H40N2 — CID 144564945

IUPACN-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine
SMILESC=C(/C=C(\N=C(/C)n1c2ccccc2c2cc3c(cc21)-c1ccccc1C3(C)C)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1
InChIInChI=1S/C48H40N2/c1-30(32-16-8-7-9-17-32)26-44(33-24-25-36-34-18-10-13-21-40(34)47(3,4)42(36)27-33)49-31(2)50-45-23-15-12-20-37(45)39-28-43-38(29-46(39)50)35-19-11-14-22-41(35)48(43,5)6/h7-29H,1H2,2-6H3/b44-26-,49-31+
InChIKeyXTJRWRGTVOVBEG-IKEOZRRCSA-N
MW644.86 g/mol
LogP12.43
Rot. Bonds4

About N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine

N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine (PubChem CID 144564945) has the molecular formula C48H40N2 and a molecular weight of 644.86 g/mol. Its IUPAC name is N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine.

Molecular Properties

Compound NameN-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine
PubChem CID144564945
Molecular FormulaC48H40N2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC NameN-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine
SMILESC=C(/C=C(\N=C(/C)n1c2ccccc2c2cc3c(cc21)-c1ccccc1C3(C)C)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1
InChIInChI=1S/C48H40N2/c1-30(32-16-8-7-9-17-32)26-44(33-24-25-36-34-18-10-13-21-40(34)47(3,4)42(36)27-33)49-31(2)50-45-23-15-12-20-37(45)39-28-43-38(29-46(39)50)35-19-11-14-22-41(35)48(43,5)6/h7-29H,1H2,2-6H3/b44-26-,49-31+
InChIKeyXTJRWRGTVOVBEG-IKEOZRRCSA-N
XLogP12.43
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)indeno[2,1-b]carbazole-5-carboximidamide
CID 154035967
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide
CID 88914189
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 58059235
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
5-(2,6-dibromo-4-pyridinyl)-11,11-dimethylindeno[1,2-b]carbazole
CID 86664282
11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazole
CID 118488779
9,9-dimethyl-N-[phenyl-[[3-(20,20,21,21-tetramethyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]methylideneamino]methylidene]fluorene-2-carboximidamide
CID 163506399
11,11-dimethyl-5-triphenylen-2-ylindeno[1,2-b]carbazole
CID 118488496
CID 134551753
CID 134551753
(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

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine?
The IUPAC name of 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) is N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine.
What is the SMILES notation for N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine?
The canonical SMILES for N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine is C=C(/C=C(\N=C(/C)n1c2ccccc2c2cc3c(cc21)-c1ccccc1C3(C)C)c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccccc1.
What is the InChIKey of N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine?
The InChIKey is XTJRWRGTVOVBEG-IKEOZRRCSA-N. The full InChI is InChI=1S/C48H40N2/c1-30(32-16-8-7-9-17-32)26-44(33-24-25-36-34-18-10-13-21-40(34)47(3,4)42(36)27-33)49-31(2)50-45-23-15-12-20-37(45)39-28-43-38(29-46(39)50)35-19-11-14-22-41(35)48(43,5)6/h7-29H,1H2,2-6H3/b44-26-,49-31+.
What are the key properties of N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine?
N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine has a molecular weight of 644.86 g/mol, XLogP of 12.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(9,9-dimethylfluoren-2-yl)-3-phenylbuta-1,3-dienyl]-1-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)ethanimine is sourced from PubChem (CID 144564945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).