3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine

C50H44ClN3 — CID 166583638

IUPAC3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine
SMILESCC12CCCCC1(C)N(c1cccc(N(c3ccccc3)c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3Cl)c1)c1ccccc12
InChIInChI=1S/C50H44ClN3/c1-49-32-17-18-33-50(49,2)54(45-31-16-15-30-44(45)49)43-29-19-28-42(36-43)53(41-26-13-6-14-27-41)47-35-38(37-20-7-3-8-21-37)34-46(48(47)51)52(39-22-9-4-10-23-39)40-24-11-5-12-25-40/h3-16,19-31,34-36H,17-18,32-33H2,1-2H3
InChIKeyNICVHXLJPVBAJQ-UHFFFAOYSA-N
MW722.38 g/mol
LogP14.69
Rot. Bonds8

About 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine

3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine (PubChem CID 166583638) has the molecular formula C50H44ClN3 and a molecular weight of 722.38 g/mol. Its IUPAC name is 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine
PubChem CID166583638
Molecular FormulaC50H44ClN3
Molecular Weight722.38 g/mol
Exact Mass721.32
IUPAC Name3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine
SMILESCC12CCCCC1(C)N(c1cccc(N(c3ccccc3)c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3Cl)c1)c1ccccc12
InChIInChI=1S/C50H44ClN3/c1-49-32-17-18-33-50(49,2)54(45-31-16-15-30-44(45)49)43-29-19-28-42(36-43)53(41-26-13-6-14-27-41)47-35-38(37-20-7-3-8-21-37)34-46(48(47)51)52(39-22-9-4-10-23-39)40-24-11-5-12-25-40/h3-16,19-31,34-36H,17-18,32-33H2,1-2H3
InChIKeyNICVHXLJPVBAJQ-UHFFFAOYSA-N
XLogP14.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.38
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine with MolForge

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Related Compounds

3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 166583636
5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 142355577
3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline
CID 166015123
6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 166583647
5-(2-chloro-3-fluorophenyl)-5a,10a-dimethyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 162507720
3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline
CID 166015021
N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N-[3-(6-ethyl-1-phenylindol-2-yl)-5-methylphenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-amine
CID 163426970
9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
CID 166014727
N-[4-[5-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-5-naphthalen-1-ylfluoreno[4,3-b][1]benzofuran-1-amine;N-[4-[7,7-dimethyl-5-(4-naphthalen-1-ylphenyl)fluoreno[4,3-b][1]benzofuran-1-yl]phenyl]-N,4-diphenylaniline
CID 159910131
1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine
CID 142355441
3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174062550
N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344696

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine (CID 166583638) is 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine is CC12CCCCC1(C)N(c1cccc(N(c3ccccc3)c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3Cl)c1)c1ccccc12.
What is the InChIKey of 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine?
The InChIKey is NICVHXLJPVBAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44ClN3/c1-49-32-17-18-33-50(49,2)54(45-31-16-15-30-44(45)49)43-29-19-28-42(36-43)53(41-26-13-6-14-27-41)47-35-38(37-20-7-3-8-21-37)34-46(48(47)51)52(39-22-9-4-10-23-39)40-24-11-5-12-25-40/h3-16,19-31,34-36H,17-18,32-33H2,1-2H3.
What are the key properties of 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine?
3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine has a molecular weight of 722.38 g/mol, XLogP of 14.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 166583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).