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

C56H38N2S — CID 121260223

IUPACN,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
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C56H38N2S/c1-5-15-43(16-6-1)57(44-17-7-2-8-18-44)47-31-25-39(26-32-47)41-29-35-51-53(37-41)49-23-13-14-24-50(49)55-52-36-30-42(38-54(52)59-56(51)55)40-27-33-48(34-28-40)58(45-19-9-3-10-20-45)46-21-11-4-12-22-46/h1-38H
InChIKeyZDKFUZJKDQDKTK-UHFFFAOYSA-N
MW771.00 g/mol
LogP16.63
Rot. Bonds8

About 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

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 (PubChem CID 121260223) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID121260223
Molecular FormulaC56H38N2S
Molecular Weight771.00 g/mol
Exact Mass770.28
IUPAC NameN,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
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5c5ccccc5c43)cc2)cc1
InChIInChI=1S/C56H38N2S/c1-5-15-43(16-6-1)57(44-17-7-2-8-18-44)47-31-25-39(26-32-47)41-29-35-51-53(37-41)49-23-13-14-24-50(49)55-52-36-30-42(38-54(52)59-56(51)55)40-27-33-48(34-28-40)58(45-19-9-3-10-20-45)46-21-11-4-12-22-46/h1-38H
InChIKeyZDKFUZJKDQDKTK-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-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 with MolForge

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Related Compounds

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
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
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
1-N,1-N,3-N-triphenyl-5-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine
CID 140850283
N,N-diphenyl-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130464973
N,N-diphenyl-6-(4-triphenylen-2-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280424
5-N-naphthalen-2-yl-5-N,18-N,18-N-triphenyl-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 121259996
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,4-diamine
CID 163470739
5-N,18-N-bis(4-tert-butylphenyl)-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 121260229
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine
CID 164721626
18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503598

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)sc3c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5c5ccccc5c43)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZDKFUZJKDQDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-5-15-43(16-6-1)57(44-17-7-2-8-18-44)47-31-25-39(26-32-47)41-29-35-51-53(37-41)49-23-13-14-24-50(49)55-52-36-30-42(38-54(52)59-56(51)55)40-27-33-48(34-28-40)58(45-19-9-3-10-20-45)46-21-11-4-12-22-46/h1-38H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 121260223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).