1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine

C51H42N2S — CID 155421659

IUPAC1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2ccccc2N(c2ccc(C34CC5CCCC5(C3)C4)cc2)c2cccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C51H42N2S/c1-3-13-36(14-4-1)44-20-7-9-22-47(44)53(40-26-24-37(25-27-40)51-33-38-15-12-30-50(38,34-51)35-51)42-19-11-18-41(31-42)52(39-16-5-2-6-17-39)43-28-29-49-46(32-43)45-21-8-10-23-48(45)54-49/h1-11,13-14,16-29,31-32,38H,12,15,30,33-35H2
InChIKeyBLPWNSKGMSYAEU-UHFFFAOYSA-N
MW714.98 g/mol
LogP14.88
Rot. Bonds8

About 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine

1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine (PubChem CID 155421659) has the molecular formula C51H42N2S and a molecular weight of 714.98 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine
PubChem CID155421659
Molecular FormulaC51H42N2S
Molecular Weight714.98 g/mol
Exact Mass714.31
IUPAC Name1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2ccccc2N(c2ccc(C34CC5CCCC5(C3)C4)cc2)c2cccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C51H42N2S/c1-3-13-36(14-4-1)44-20-7-9-22-47(44)53(40-26-24-37(25-27-40)51-33-38-15-12-30-50(38,34-51)35-51)42-19-11-18-41(31-42)52(39-16-5-2-6-17-39)43-28-29-49-46(32-43)45-21-8-10-23-48(45)54-49/h1-11,13-14,16-29,31-32,38H,12,15,30,33-35H2
InChIKeyBLPWNSKGMSYAEU-UHFFFAOYSA-N
XLogP14.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
CID 170243300
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine
CID 166506527
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933
2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 164768059
N-(2-phenylphenyl)-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-ylphenyl)dibenzothiophen-2-amine
CID 166508757
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
N-[4-(1-adamantyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 169028373
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
CID 170780214
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-23-amine
CID 130465164

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine (CID 155421659) is 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine is c1ccc(-c2ccccc2N(c2ccc(C34CC5CCCC5(C3)C4)cc2)c2cccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine?
The InChIKey is BLPWNSKGMSYAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2S/c1-3-13-36(14-4-1)44-20-7-9-22-47(44)53(40-26-24-37(25-27-40)51-33-38-15-12-30-50(38,34-51)35-51)42-19-11-18-41(31-42)52(39-16-5-2-6-17-39)43-28-29-49-46(32-43)45-21-8-10-23-48(45)54-49/h1-11,13-14,16-29,31-32,38H,12,15,30,33-35H2.
What are the key properties of 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine?
1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine has a molecular weight of 714.98 g/mol, XLogP of 14.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 155421659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).