3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine

C61H50N4 — CID 177275920

IUPAC3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc(C5CC6CCC5C6)cc4)c3)c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)cc1
InChIInChI=1S/C61H50N4/c1-5-18-47(19-6-1)62(48-20-7-2-8-21-48)52-26-15-28-54(42-52)64(60-33-17-31-57-56-30-13-14-32-59(56)65(61(57)60)50-24-11-4-12-25-50)55-29-16-27-53(43-55)63(49-22-9-3-10-23-49)51-38-36-45(37-39-51)58-41-44-34-35-46(58)40-44/h1-33,36-39,42-44,46,58H,34-35,40-41H2
InChIKeyMSYQXBDLTGBFGL-UHFFFAOYSA-N
MW839.10 g/mol
LogP17.10
Rot. Bonds11

About 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine

3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine (PubChem CID 177275920) has the molecular formula C61H50N4 and a molecular weight of 839.10 g/mol. Its IUPAC name is 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine
PubChem CID177275920
Molecular FormulaC61H50N4
Molecular Weight839.10 g/mol
Exact Mass838.40
IUPAC Name3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc(C5CC6CCC5C6)cc4)c3)c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)cc1
InChIInChI=1S/C61H50N4/c1-5-18-47(19-6-1)62(48-20-7-2-8-21-48)52-26-15-28-54(42-52)64(60-33-17-31-57-56-30-13-14-32-59(56)65(61(57)60)50-24-11-4-12-25-50)55-29-16-27-53(43-55)63(49-22-9-3-10-23-49)51-38-36-45(37-39-51)58-41-44-34-35-46(58)40-44/h1-33,36-39,42-44,46,58H,34-35,40-41H2
InChIKeyMSYQXBDLTGBFGL-UHFFFAOYSA-N
XLogP17.10
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 165165102
N,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]carbazol-1-amine
CID 155004134
N-(16-carbazol-9-yl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)-N,9-diphenylcarbazol-1-amine
CID 166032412
7-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-1-yl)carbazol-2-amine
CID 138549015
N-(9,9-dimethylfluoren-3-yl)-N,9-diphenylcarbazol-1-amine
CID 155004339
3-N-[3-(N-(4-cyclohexylphenyl)anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-4-yl)benzene-1,3-diamine
CID 177275872
N-(3-fluorophenyl)-9-phenyl-N-(9-phenylcarbazol-2-yl)carbazol-1-amine
CID 138548951
6-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-2-yl)carbazol-1-amine
CID 138549018
2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 118220371
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-cyclohexylphenyl)-11,12,12-trimethylindeno[2,1-a]carbazol-2-amine
CID 170543198
3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275902
5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144878796

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine (CID 177275920) is 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc(C5CC6CCC5C6)cc4)c3)c3cccc4c5ccccc5n(-c5ccccc5)c34)c2)cc1.
What is the InChIKey of 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine?
The InChIKey is MSYQXBDLTGBFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4/c1-5-18-47(19-6-1)62(48-20-7-2-8-21-48)52-26-15-28-54(42-52)64(60-33-17-31-57-56-30-13-14-32-59(56)65(61(57)60)50-24-11-4-12-25-50)55-29-16-27-53(43-55)63(49-22-9-3-10-23-49)51-38-36-45(37-39-51)58-41-44-34-35-46(58)40-44/h1-33,36-39,42-44,46,58H,34-35,40-41H2.
What are the key properties of 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine?
3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine has a molecular weight of 839.10 g/mol, XLogP of 17.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 177275920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).