3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C67H48N2 — CID 145290872

IUPAC3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESC1=CC(c2ccccc2)=Cc2c(n(-c3cccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4)c3)c3ccc(-c4ccccc4)cc23)C1
InChIInChI=1S/C67H48N2/c1-5-16-48(17-6-1)52-30-32-53(33-31-52)55-36-41-61(42-37-55)68(60-39-34-54(35-40-60)49-18-7-2-8-19-49)62-27-13-24-56(44-62)57-25-14-28-63(45-57)69-66-29-15-26-58(50-20-9-3-10-21-50)46-64(66)65-47-59(38-43-67(65)69)51-22-11-4-12-23-51/h1-28,30-47H,29H2
InChIKeyVGUPNJQVQCTDNM-UHFFFAOYSA-N
MW881.14 g/mol
LogP18.09
Rot. Bonds10

About 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 145290872) has the molecular formula C67H48N2 and a molecular weight of 881.14 g/mol. Its IUPAC name is 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID145290872
Molecular FormulaC67H48N2
Molecular Weight881.14 g/mol
Exact Mass880.38
IUPAC Name3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESC1=CC(c2ccccc2)=Cc2c(n(-c3cccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4)c3)c3ccc(-c4ccccc4)cc23)C1
InChIInChI=1S/C67H48N2/c1-5-16-48(17-6-1)52-30-32-53(33-31-52)55-36-41-61(42-37-55)68(60-39-34-54(35-40-60)49-18-7-2-8-19-49)62-27-13-24-56(44-62)57-25-14-28-63(45-57)69-66-29-15-26-58(50-20-9-3-10-21-50)46-64(66)65-47-59(38-43-67(65)69)51-22-11-4-12-23-51/h1-28,30-47H,29H2
InChIKeyVGUPNJQVQCTDNM-UHFFFAOYSA-N
XLogP18.09
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.14
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
3-(3-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline;4-(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-phenylaniline;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 161304112
3-(3-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline;3-(4-carbazol-9-ylphenyl)-N,N-bis(4-phenylphenyl)aniline;3-(3-carbazol-9-ylphenyl)-N-phenyl-N-(4-phenylphenyl)aniline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158440650
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N,9-diphenylcarbazol-2-amine;N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-2-amine;N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-2-amine;N,N-diphenyl-9-[3-[3-[2-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]carbazol-2-amine
CID 158451269
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252
9-(4-chlorophenyl)-5-phenyl-6H-cyclohepta[b]indole
CID 142527185
6-(4-ethenylphenyl)-N-[4-[4-(N-[6-(4-ethenylphenyl)-9-phenyl-1,2-dihydrocarbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 155073664
1-N,3-N-bis[4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 59816026
N-[4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59470021
N,N-diphenyl-3-[3-(2-phenylcarbazol-9-yl)phenyl]aniline
CID 121312804
N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-(4-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 121312772
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 121260620

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 145290872) is 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is C1=CC(c2ccccc2)=Cc2c(n(-c3cccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c4)c3)c3ccc(-c4ccccc4)cc23)C1.
What is the InChIKey of 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is VGUPNJQVQCTDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N2/c1-5-16-48(17-6-1)52-30-32-53(33-31-52)55-36-41-61(42-37-55)68(60-39-34-54(35-40-60)49-18-7-2-8-19-49)62-27-13-24-56(44-62)57-25-14-28-63(45-57)69-66-29-15-26-58(50-20-9-3-10-21-50)46-64(66)65-47-59(38-43-67(65)69)51-22-11-4-12-23-51/h1-28,30-47H,29H2.
What are the key properties of 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 881.14 g/mol, XLogP of 18.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,9-diphenyl-6H-cyclohepta[b]indol-5-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 145290872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).