5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine

C52H48N2S — CID 90263495

IUPAC5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc(C5CCCCC5)cc4)c4ccccc4c23)cc1
InChIInChI=1S/C52H48N2S/c1-5-15-37(16-6-1)39-25-29-43(30-26-39)53(41-19-9-3-10-20-41)45-33-34-48-50(35-45)55-51-36-49(46-23-13-14-24-47(46)52(48)51)54(42-21-11-4-12-22-42)44-31-27-40(28-32-44)38-17-7-2-8-18-38/h3-4,9-14,19-38H,1-2,5-8,15-18H2
InChIKeyHEZHNZNEPYSRQT-UHFFFAOYSA-N
MW733.04 g/mol
LogP16.24
Rot. Bonds8

About 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine

5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine (PubChem CID 90263495) has the molecular formula C52H48N2S and a molecular weight of 733.04 g/mol. Its IUPAC name is 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
PubChem CID90263495
Molecular FormulaC52H48N2S
Molecular Weight733.04 g/mol
Exact Mass732.35
IUPAC Name5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc(C5CCCCC5)cc4)c4ccccc4c23)cc1
InChIInChI=1S/C52H48N2S/c1-5-15-37(16-6-1)39-25-29-43(30-26-39)53(41-19-9-3-10-20-41)45-33-34-48-50(35-45)55-51-36-49(46-23-13-14-24-47(46)52(48)51)54(42-21-11-4-12-22-42)44-31-27-40(28-32-44)38-17-7-2-8-18-38/h3-4,9-14,19-38H,1-2,5-8,15-18H2
InChIKeyHEZHNZNEPYSRQT-UHFFFAOYSA-N
XLogP16.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705
6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263647
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,10-N-bis(4-cyclohexylphenyl)-5-N,10-N-diphenylnaphtho[2,1-b][1]benzothiole-5,10-diamine;5-N,10-N-diphenyl-5-N,10-N-bis(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine;5-N,10-N-diphenyl-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine;5-N,10-N-diphenyl-5-N,10-N-bis(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
CID 159694922
N-(4-cyclohexylphenyl)-N-[4-(2,3-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771801
N-(4-cyclohexylphenyl)-N-[4-(2,6-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771794
5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430654
N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
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-cyclohexylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774786
9-N,20-N-bis(4-cyclohexylphenyl)-9-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263014

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The IUPAC name of 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine (CID 90263495) is 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine.
What is the SMILES notation for 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The canonical SMILES for 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine is c1ccc(N(c2ccc(C3CCCCC3)cc2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccc(C5CCCCC5)cc4)c4ccccc4c23)cc1.
What is the InChIKey of 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The InChIKey is HEZHNZNEPYSRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N2S/c1-5-15-37(16-6-1)39-25-29-43(30-26-39)53(41-19-9-3-10-20-41)45-33-34-48-50(35-45)55-51-36-49(46-23-13-14-24-47(46)52(48)51)54(42-21-11-4-12-22-42)44-31-27-40(28-32-44)38-17-7-2-8-18-38/h3-4,9-14,19-38H,1-2,5-8,15-18H2.
What are the key properties of 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine has a molecular weight of 733.04 g/mol, XLogP of 16.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine is sourced from PubChem (CID 90263495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).