N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine

C36H23NS — CID 169060583

IUPACN-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc4c5cccc6sc7cccc(c34)c7c65)cc2)cc1
InChIInChI=1S/C36H23NS/c1-3-10-24(11-4-1)25-20-22-27(23-21-25)37(26-12-5-2-6-13-26)31-17-7-14-28-29-15-8-18-32-35(29)36-30(34(28)31)16-9-19-33(36)38-32/h1-23H
InChIKeyTUVFGLVEBYXIIK-UHFFFAOYSA-N
MW501.65 g/mol
LogP10.94
Rot. Bonds4

About N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine

N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine (PubChem CID 169060583) has the molecular formula C36H23NS and a molecular weight of 501.65 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine
PubChem CID169060583
Molecular FormulaC36H23NS
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC NameN-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc4c5cccc6sc7cccc(c34)c7c65)cc2)cc1
InChIInChI=1S/C36H23NS/c1-3-10-24(11-4-1)25-20-22-27(23-21-25)37(26-12-5-2-6-13-26)31-17-7-14-28-29-15-8-18-32-35(29)36-30(34(28)31)16-9-19-33(36)38-32/h1-23H
InChIKeyTUVFGLVEBYXIIK-UHFFFAOYSA-N
XLogP10.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine with MolForge

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Related Compounds

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N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine (CID 169060583) is N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc4c5cccc6sc7cccc(c34)c7c65)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine?
The InChIKey is TUVFGLVEBYXIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NS/c1-3-10-24(11-4-1)25-20-22-27(23-21-25)37(26-12-5-2-6-13-26)31-17-7-14-28-29-15-8-18-32-35(29)36-30(34(28)31)16-9-19-33(36)38-32/h1-23H.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine?
N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine has a molecular weight of 501.65 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-7-amine is sourced from PubChem (CID 169060583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).