N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine

C56H38N2S — CID 121260127

IUPACN,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2ccc(-c3ccc4c(c3)sc3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C56H38N2S/c1-5-17-40(18-6-1)47-25-15-16-28-53(47)58(44-23-11-4-12-24-44)45-32-29-39(30-33-45)41-31-35-51-54(37-41)59-56-50-36-34-46(38-52(50)48-26-13-14-27-49(48)55(51)56)57(42-19-7-2-8-20-42)43-21-9-3-10-22-43/h1-38H
InChIKeyHDHBUVMQINTFDM-UHFFFAOYSA-N
MW771.00 g/mol
LogP16.63
Rot. Bonds8

About N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine

N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine (PubChem CID 121260127) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine.

Molecular Properties

Compound NameN,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
PubChem CID121260127
Molecular FormulaC56H38N2S
Molecular Weight771.00 g/mol
Exact Mass770.28
IUPAC NameN,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2ccc(-c3ccc4c(c3)sc3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C56H38N2S/c1-5-17-40(18-6-1)47-25-15-16-28-53(47)58(44-23-11-4-12-24-44)45-32-29-39(30-33-45)41-31-35-51-54(37-41)59-56-50-36-34-46(38-52(50)48-26-13-14-27-49(48)55(51)56)57(42-19-7-2-8-20-42)43-21-9-3-10-22-43/h1-38H
InChIKeyHDHBUVMQINTFDM-UHFFFAOYSA-N
XLogP16.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine with MolForge

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Related Compounds

5-N,18-N-diphenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259945
5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-5-N-(4-trimethylsilylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 140709014
N,N-diphenyl-4-[18-[4-(N-phenylanilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]aniline
CID 121260223
5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260081
5-N,5-N,18-N,18-N-tetraphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121259965
5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260226
5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260048
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,4-diphenylphenyl)triphenylen-2-amine
CID 118214636
18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933567
5-N-(9,9-dimethylfluoren-2-yl)-5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-(9,9-dimethylfluoren-2-yl)-18-N-phenyl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 159956742
N-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 122677258
9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[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 146527034

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine?
The IUPAC name of N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine (CID 121260127) is N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine.
What is the SMILES notation for N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine?
The canonical SMILES for N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine is c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(-c3ccc4c(c3)sc3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c43)cc2)cc1.
What is the InChIKey of N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine?
The InChIKey is HDHBUVMQINTFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-5-17-40(18-6-1)47-25-15-16-28-53(47)58(44-23-11-4-12-24-44)45-32-29-39(30-33-45)41-31-35-51-54(37-41)59-56-50-36-34-46(38-52(50)48-26-13-14-27-49(48)55(51)56)57(42-19-7-2-8-20-42)43-21-9-3-10-22-43/h1-38H.
What are the key properties of N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine?
N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine has a molecular weight of 771.00 g/mol, XLogP of 16.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-18-[4-(N-(2-phenylphenyl)anilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine is sourced from PubChem (CID 121260127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).