N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine

C48H38N2S2 — CID 166694800

IUPACN-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(C3CCC(N(c4ccccc4)c4cccc5c4sc4ccccc45)CC3)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H38N2S2/c1-3-13-35(14-4-1)49(43-21-11-19-41-39-17-7-9-23-45(39)51-47(41)43)37-29-25-33(26-30-37)34-27-31-38(32-28-34)50(36-15-5-2-6-16-36)44-22-12-20-42-40-18-8-10-24-46(40)52-48(42)44/h1-26,29-30,34,38H,27-28,31-32H2
InChIKeyVHVUVXZKVZZULN-UHFFFAOYSA-N
MW706.98 g/mol
LogP14.76
Rot. Bonds7

About N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine

N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 166694800) has the molecular formula C48H38N2S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine
PubChem CID166694800
Molecular FormulaC48H38N2S2
Molecular Weight706.98 g/mol
Exact Mass706.25
IUPAC NameN-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(C3CCC(N(c4ccccc4)c4cccc5c4sc4ccccc45)CC3)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H38N2S2/c1-3-13-35(14-4-1)49(43-21-11-19-41-39-17-7-9-23-45(39)51-47(41)43)37-29-25-33(26-30-37)34-27-31-38(32-28-34)50(36-15-5-2-6-16-36)44-22-12-20-42-40-18-8-10-24-46(40)52-48(42)44/h1-26,29-30,34,38H,27-28,31-32H2
InChIKeyVHVUVXZKVZZULN-UHFFFAOYSA-N
XLogP14.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine;1-bromo-4-cyclohexylbenzene;dibenzothiophen-4-amine
CID 159308750
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
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-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]ethyl]phenyl]dibenzothiophen-4-amine
CID 168810720
N-(3-chlorophenyl)-N-phenyldibenzothiophen-4-amine
CID 134198312
N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
CID 167087601
9-chloro-N,N-diphenyldibenzothiophen-4-amine
CID 139422397

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine (CID 166694800) is N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine is c1ccc(N(c2ccc(C3CCC(N(c4ccccc4)c4cccc5c4sc4ccccc45)CC3)cc2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is VHVUVXZKVZZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2S2/c1-3-13-35(14-4-1)49(43-21-11-19-41-39-17-7-9-23-45(39)51-47(41)43)37-29-25-33(26-30-37)34-27-31-38(32-28-34)50(36-15-5-2-6-16-36)44-22-12-20-42-40-18-8-10-24-46(40)52-48(42)44/h1-26,29-30,34,38H,27-28,31-32H2.
What are the key properties of N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine?
N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 706.98 g/mol, XLogP of 14.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]cyclohexyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 166694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).