N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine

C52H40N2S — CID 158040151

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine
SMILESc1ccc(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccc3c4c2c2ccccc2n4-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C52H40N2S/c1-2-13-37(14-3-1)53(38-15-10-12-34(31-38)39-18-11-19-41-40-16-5-9-23-48(40)55-51(39)41)47-25-24-44-50-49(47)42-17-4-7-21-45(42)54(50)46-22-8-6-20-43(46)52(44)35-27-32-26-33(29-35)30-36(52)28-32/h1-25,31-33,35-36H,26-30H2
InChIKeyVTQLCCWXBBEXCF-UHFFFAOYSA-N
MW724.97 g/mol
LogP14.34
Rot. Bonds4

About N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine (PubChem CID 158040151) has the molecular formula C52H40N2S and a molecular weight of 724.97 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine
PubChem CID158040151
Molecular FormulaC52H40N2S
Molecular Weight724.97 g/mol
Exact Mass724.29
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine
SMILESc1ccc(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccc3c4c2c2ccccc2n4-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C52H40N2S/c1-2-13-37(14-3-1)53(38-15-10-12-34(31-38)39-18-11-19-41-40-16-5-9-23-48(40)55-51(39)41)47-25-24-44-50-49(47)42-17-4-7-21-45(42)54(50)46-22-8-6-20-43(46)52(44)35-27-32-26-33(29-35)30-36(52)28-32/h1-25,31-33,35-36H,26-30H2
InChIKeyVTQLCCWXBBEXCF-UHFFFAOYSA-N
XLogP14.34
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine with MolForge

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Related Compounds

N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine
CID 157218624
N-(3-dibenzofuran-4-ylphenyl)-N-naphthalen-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine
CID 158040152
N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-4-amine
CID 156573616
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-xanthene]-3'-amine
CID 157136327
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 156567686
5-[3-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]-2-spiro[adamantane-2,9'-fluorene]-3'-ylbenzonitrile
CID 156573613
1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050424
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 161287905
4-(2-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylnaphthalen-1-amine
CID 167227684
N-(3-dibenzothiophen-4-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-1-amine
CID 170666339
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,2'-adamantane]-10-amine
CID 158256147
N-dibenzothiophen-4-yl-26,26-dimethyl-N-(3-phenylphenyl)-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15,17,19,21,23-dodecaen-22-amine
CID 167224962

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine (CID 158040151) is N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine is c1ccc(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2ccc3c4c2c2ccccc2n4-c2ccccc2C32C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine?
The InChIKey is VTQLCCWXBBEXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2S/c1-2-13-37(14-3-1)53(38-15-10-12-34(31-38)39-18-11-19-41-40-16-5-9-23-48(40)55-51(39)41)47-25-24-44-50-49(47)42-17-4-7-21-45(42)54(50)46-22-8-6-20-43(46)52(44)35-27-32-26-33(29-35)30-36(52)28-32/h1-25,31-33,35-36H,26-30H2.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine has a molecular weight of 724.97 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene-13,2'-adamantane]-9-amine is sourced from PubChem (CID 158040151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).