2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline

C57H47N3 — CID 145361903

IUPAC2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline
SMILESC/C=C\c1c(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(NC)c(C(Cc4ccccc4)c4ccccc4)c3)cc2n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C57H47N3/c1-4-16-54-39(2)48-32-27-45(37-57(48)59(54)46-29-25-42(26-30-46)41-19-10-6-11-20-41)44-28-34-56-52(36-44)49-23-14-15-24-55(49)60(56)47-31-33-53(58-3)51(38-47)50(43-21-12-7-13-22-43)35-40-17-8-5-9-18-40/h4-34,36-38,50,58H,35H2,1-3H3/b16-4-
InChIKeyKJLZIMNNSGTWDS-XRVIQIRUSA-N
MW774.02 g/mol
LogP14.82
Rot. Bonds10

About 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline

2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline (PubChem CID 145361903) has the molecular formula C57H47N3 and a molecular weight of 774.02 g/mol. Its IUPAC name is 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline.

Molecular Properties

Compound Name2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline
PubChem CID145361903
Molecular FormulaC57H47N3
Molecular Weight774.02 g/mol
Exact Mass773.38
IUPAC Name2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline
SMILESC/C=C\c1c(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(NC)c(C(Cc4ccccc4)c4ccccc4)c3)cc2n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C57H47N3/c1-4-16-54-39(2)48-32-27-45(37-57(48)59(54)46-29-25-42(26-30-46)41-19-10-6-11-20-41)44-28-34-56-52(36-44)49-23-14-15-24-55(49)60(56)47-31-33-53(58-3)51(38-47)50(43-21-12-7-13-22-43)35-40-17-8-5-9-18-40/h4-34,36-38,50,58H,35H2,1-3H3/b16-4-
InChIKeyKJLZIMNNSGTWDS-XRVIQIRUSA-N
XLogP14.82
TPSA21.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.02
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-methyl-2-prop-1-enylindol-1-yl)phenyl]-11-phenyl-[1,2,4]triazolo[4,3-f]phenanthridine
CID 123920998
3-methyl-1,5-diphenyl-2-[(Z)-prop-1-enyl]indole
CID 139299207
9-(4-phenylphenyl)-2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 121285556
2-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 170072600
3,6-diphenyl-9-[9-[4-[6-phenyl-2-(3-phenylcarbazol-9-yl)carbazol-9-yl]phenyl]carbazol-2-yl]carbazole
CID 129061465
3,6-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084405
6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811
6-(4-carbazol-9-ylphenyl)-2,9-diphenylcarbazole
CID 126682018
2,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 166037407
2-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162164191
2-phenyl-9-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;2-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole;3-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165078172
2-phenyl-9-(4-phenylphenyl)-6-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 170072561

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline?
The IUPAC name of 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline (CID 145361903) is 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline.
What is the SMILES notation for 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline?
The canonical SMILES for 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline is C/C=C\c1c(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(NC)c(C(Cc4ccccc4)c4ccccc4)c3)cc2n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline?
The InChIKey is KJLZIMNNSGTWDS-XRVIQIRUSA-N. The full InChI is InChI=1S/C57H47N3/c1-4-16-54-39(2)48-32-27-45(37-57(48)59(54)46-29-25-42(26-30-46)41-19-10-6-11-20-41)44-28-34-56-52(36-44)49-23-14-15-24-55(49)60(56)47-31-33-53(58-3)51(38-47)50(43-21-12-7-13-22-43)35-40-17-8-5-9-18-40/h4-34,36-38,50,58H,35H2,1-3H3/b16-4-.
What are the key properties of 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline?
2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline has a molecular weight of 774.02 g/mol, XLogP of 14.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diphenylethyl)-N-methyl-4-[3-[3-methyl-1-(4-phenylphenyl)-2-[(Z)-prop-1-enyl]indol-6-yl]carbazol-9-yl]aniline is sourced from PubChem (CID 145361903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).