N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine

C60H61BrN2S2 — CID 159308750

IUPACN,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine
SMILESBrc1ccc(C2CCCCC2)cc1.Nc1cccc2c1sc1ccccc12.c1ccc2c(c1)sc1c(N(c3ccc(C4CCCCC4)cc3)c3ccc(C4CCCCC4)cc3)cccc12
InChIInChI=1S/C36H37NS.C12H15Br.C12H9NS/c1-3-10-26(11-4-1)28-18-22-30(23-19-28)37(31-24-20-29(21-25-31)27-12-5-2-6-13-27)34-16-9-15-33-32-14-7-8-17-35(32)38-36(33)34;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h7-9,14-27H,1-6,10-13H2;6-10H,1-5H2;1-7H,13H2
InChIKeyLCGLIPMTHCJTOP-UHFFFAOYSA-N
MW954.20 g/mol
LogP19.75
Rot. Bonds6

About N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine

N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine (PubChem CID 159308750) has the molecular formula C60H61BrN2S2 and a molecular weight of 954.20 g/mol. Its IUPAC name is N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine.

Molecular Properties

Compound NameN,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine
PubChem CID159308750
Molecular FormulaC60H61BrN2S2
Molecular Weight954.20 g/mol
Exact Mass952.35
IUPAC NameN,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine
SMILESBrc1ccc(C2CCCCC2)cc1.Nc1cccc2c1sc1ccccc12.c1ccc2c(c1)sc1c(N(c3ccc(C4CCCCC4)cc3)c3ccc(C4CCCCC4)cc3)cccc12
InChIInChI=1S/C36H37NS.C12H15Br.C12H9NS/c1-3-10-26(11-4-1)28-18-22-30(23-19-28)37(31-24-20-29(21-25-31)27-12-5-2-6-13-27)34-16-9-15-33-32-14-7-8-17-35(32)38-36(33)34;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h7-9,14-27H,1-6,10-13H2;6-10H,1-5H2;1-7H,13H2
InChIKeyLCGLIPMTHCJTOP-UHFFFAOYSA-N
XLogP19.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.20
LogP ≤ 519.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
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
N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine
CID 166694800
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-(4-cyclohexylphenyl)dibenzothiophen-4-amine
CID 137416999
N-(4-cyclohexylphenyl)-N-iodo-6-methyldibenzothiophen-4-amine
CID 137415879
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170295830
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950
N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-4-yldibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-[4-(4-fluorophenyl)phenyl]dibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425294
6-bromo-N-dibenzothiophen-4-yl-N,9-diphenylcarbazol-3-amine
CID 129194653
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170300693

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine?
The IUPAC name of N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine (CID 159308750) is N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine.
What is the SMILES notation for N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine?
The canonical SMILES for N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine is Brc1ccc(C2CCCCC2)cc1.Nc1cccc2c1sc1ccccc12.c1ccc2c(c1)sc1c(N(c3ccc(C4CCCCC4)cc3)c3ccc(C4CCCCC4)cc3)cccc12.
What is the InChIKey of N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine?
The InChIKey is LCGLIPMTHCJTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NS.C12H15Br.C12H9NS/c1-3-10-26(11-4-1)28-18-22-30(23-19-28)37(31-24-20-29(21-25-31)27-12-5-2-6-13-27)34-16-9-15-33-32-14-7-8-17-35(32)38-36(33)34;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h7-9,14-27H,1-6,10-13H2;6-10H,1-5H2;1-7H,13H2.
What are the key properties of N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine?
N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine has a molecular weight of 954.20 g/mol, XLogP of 19.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine is sourced from PubChem (CID 159308750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).