(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid

C69H63N5O2 — CID 143370055

IUPAC(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid
SMILESCCCCc1ccc(N(C)c2ccccc2-c2ccc(N3CCc4cc(/C(=C\C=C\C=C(/C#N)C(=O)O)c5ccc6c(c5)CCN6c5ccc6c7ccccc7n(-c7ccc(CCCC)cc7)c6c5)ccc43)cc2)cc1
InChIInChI=1S/C69H63N5O2/c1-4-6-14-48-22-30-56(31-23-48)71(3)66-20-12-10-18-61(66)50-26-34-57(35-27-50)72-42-40-53-44-51(28-38-64(53)72)60(17-9-8-16-55(47-70)69(75)76)52-29-39-65-54(45-52)41-43-73(65)59-36-37-63-62-19-11-13-21-67(62)74(68(63)46-59)58-32-24-49(25-33-58)15-7-5-2/h8-13,16-39,44-46H,4-7,14-15,40-43H2,1-3H3,(H,75,76)/b9-8+,55-16+,60-17+
InChIKeyPADZBLGRFIVBKX-PXXMQLAQSA-N
MW994.30 g/mol
LogP16.81
Rot. Bonds17

About (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid (PubChem CID 143370055) has the molecular formula C69H63N5O2 and a molecular weight of 994.30 g/mol. Its IUPAC name is (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid
PubChem CID143370055
Molecular FormulaC69H63N5O2
Molecular Weight994.30 g/mol
Exact Mass993.50
IUPAC Name(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid
SMILESCCCCc1ccc(N(C)c2ccccc2-c2ccc(N3CCc4cc(/C(=C\C=C\C=C(/C#N)C(=O)O)c5ccc6c(c5)CCN6c5ccc6c7ccccc7n(-c7ccc(CCCC)cc7)c6c5)ccc43)cc2)cc1
InChIInChI=1S/C69H63N5O2/c1-4-6-14-48-22-30-56(31-23-48)71(3)66-20-12-10-18-61(66)50-26-34-57(35-27-50)72-42-40-53-44-51(28-38-64(53)72)60(17-9-8-16-55(47-70)69(75)76)52-29-39-65-54(45-52)41-43-73(65)59-36-37-63-62-19-11-13-21-67(62)74(68(63)46-59)58-32-24-49(25-33-58)15-7-5-2/h8-13,16-39,44-46H,4-7,14-15,40-43H2,1-3H3,(H,75,76)/b9-8+,55-16+,60-17+
InChIKeyPADZBLGRFIVBKX-PXXMQLAQSA-N
XLogP16.81
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.30
LogP ≤ 516.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid with MolForge

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Related Compounds

(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
CID 88907079
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
6-[4-[2-[2-(N-methyl-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]benzene-1,2,3,4,5-pentol
CID 170360872
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[4-(N-methyl-2-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 137467140
N,9-bis(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 138668241
9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063318
(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
5-(4-butylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504654
3-[5-[2,2-bis[1-(4-butylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 91286567
(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122218801
1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
CID 77439746

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid (CID 143370055) is (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid is CCCCc1ccc(N(C)c2ccccc2-c2ccc(N3CCc4cc(/C(=C\C=C\C=C(/C#N)C(=O)O)c5ccc6c(c5)CCN6c5ccc6c7ccccc7n(-c7ccc(CCCC)cc7)c6c5)ccc43)cc2)cc1.
What is the InChIKey of (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid?
The InChIKey is PADZBLGRFIVBKX-PXXMQLAQSA-N. The full InChI is InChI=1S/C69H63N5O2/c1-4-6-14-48-22-30-56(31-23-48)71(3)66-20-12-10-18-61(66)50-26-34-57(35-27-50)72-42-40-53-44-51(28-38-64(53)72)60(17-9-8-16-55(47-70)69(75)76)52-29-39-65-54(45-52)41-43-73(65)59-36-37-63-62-19-11-13-21-67(62)74(68(63)46-59)58-32-24-49(25-33-58)15-7-5-2/h8-13,16-39,44-46H,4-7,14-15,40-43H2,1-3H3,(H,75,76)/b9-8+,55-16+,60-17+.
What are the key properties of (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid has a molecular weight of 994.30 g/mol, XLogP of 16.81, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid is sourced from PubChem (CID 143370055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).