N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine

C45H49NS — CID 168771724

IUPACN-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(C4CCCCC4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c(C(C)C)c1
InChIInChI=1S/C45H49NS/c1-29(2)35-26-41(30(3)4)45(42(27-35)31(5)6)34-18-22-37(23-19-34)46(36-20-16-33(17-21-36)32-12-8-7-9-13-32)38-24-25-40-39-14-10-11-15-43(39)47-44(40)28-38/h10-11,14-32H,7-9,12-13H2,1-6H3
InChIKeyWXVPBGMNIMIJRH-UHFFFAOYSA-N
MW635.96 g/mol
LogP14.61
Rot. Bonds8

About N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine

N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine (PubChem CID 168771724) has the molecular formula C45H49NS and a molecular weight of 635.96 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
PubChem CID168771724
Molecular FormulaC45H49NS
Molecular Weight635.96 g/mol
Exact Mass635.36
IUPAC NameN-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(C4CCCCC4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c(C(C)C)c1
InChIInChI=1S/C45H49NS/c1-29(2)35-26-41(30(3)4)45(42(27-35)31(5)6)34-18-22-37(23-19-34)46(36-20-16-33(17-21-36)32-12-8-7-9-13-32)38-24-25-40-39-14-10-11-15-43(39)47-44(40)28-38/h10-11,14-32H,7-9,12-13H2,1-6H3
InChIKeyWXVPBGMNIMIJRH-UHFFFAOYSA-N
XLogP14.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.96
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyclohexylphenyl)-N-[4-(2,6-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771794
N-(4-cyclohexylphenyl)-N-[4-(2,3-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771801
N-(4-cyclohexylphenyl)-N-[4-(2,6-dinaphthalen-1-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771655
N-(4-cyclohexylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774786
N-(4-cyclopentylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774673
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 168810346
N-(4-cyclohexylphenyl)-N-[4-[1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]dibenzothiophen-3-amine
CID 168810336
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
N,N-bis(4-cyclohexylphenyl)dibenzofuran-1-amine;N,N-bis(4-cyclohexylphenyl)dibenzothiophen-3-amine;N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine
CID 160564474
2-N,6-N-bis(4-cyclohexylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine;2-N,6-N-bis(4-cyclopentylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine;2-N,6-N-bis(4-cyclopropylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine
CID 159030240
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-(4-cyclohexylphenyl)-N-(3-dibenzothiophen-3-ylnaphthalen-2-yl)-9,9-dimethylfluoren-3-amine
CID 164774948

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine (CID 168771724) is N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine is CC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(C4CCCCC4)cc3)c3ccc4c(c3)sc3ccccc34)cc2)c(C(C)C)c1.
What is the InChIKey of N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine?
The InChIKey is WXVPBGMNIMIJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49NS/c1-29(2)35-26-41(30(3)4)45(42(27-35)31(5)6)34-18-22-37(23-19-34)46(36-20-16-33(17-21-36)32-12-8-7-9-13-32)38-24-25-40-39-14-10-11-15-43(39)47-44(40)28-38/h10-11,14-32H,7-9,12-13H2,1-6H3.
What are the key properties of N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine?
N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine has a molecular weight of 635.96 g/mol, XLogP of 14.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 168771724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).