N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine

C50H36N2S — CID 121260525

IUPACN,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine
SMILESC1=C(c2ccc3c(c2)c2ccccc2c2c4cc(N(c5ccccc5)c5ccccc5)ccc4sc32)CCC(N(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C50H36N2S/c1-5-15-37(16-6-1)51(38-17-7-2-8-18-38)41-28-25-35(26-29-41)36-27-31-45-46(33-36)43-23-13-14-24-44(43)49-47-34-42(30-32-48(47)53-50(45)49)52(39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-25,27-28,30-34H,26,29H2
InChIKeyQKWSTAUPUSNPMR-UHFFFAOYSA-N
MW696.92 g/mol
LogP14.73
Rot. Bonds7

About N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine

N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine (PubChem CID 121260525) has the molecular formula C50H36N2S and a molecular weight of 696.92 g/mol. Its IUPAC name is N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine.

Molecular Properties

Compound NameN,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine
PubChem CID121260525
Molecular FormulaC50H36N2S
Molecular Weight696.92 g/mol
Exact Mass696.26
IUPAC NameN,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine
SMILESC1=C(c2ccc3c(c2)c2ccccc2c2c4cc(N(c5ccccc5)c5ccccc5)ccc4sc32)CCC(N(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C50H36N2S/c1-5-15-37(16-6-1)51(38-17-7-2-8-18-38)41-28-25-35(26-29-41)36-27-31-45-46(33-36)43-23-13-14-24-44(43)49-47-34-42(30-32-48(47)53-50(45)49)52(39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-25,27-28,30-34H,26,29H2
InChIKeyQKWSTAUPUSNPMR-UHFFFAOYSA-N
XLogP14.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 514.73
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-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,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-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
N-phenyl-4-[4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 156569222
1-N,4-N,4-N-triphenyl-1-N-[4-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 89035334
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
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
N-(4-phenylphenyl)-N-(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-yl)dibenzofuran-2-amine
CID 130465348
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-(2-dibenzothiophen-4-ylphenyl)phenyl]-N-phenyltriphenylen-2-amine
CID 148725515
N,N-diphenyl-4-[3-[[2-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1-benzothiophen-3-yl]oxy]-1-benzothiophen-2-yl]aniline
CID 163470704

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine?
The IUPAC name of N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine (CID 121260525) is N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine.
What is the SMILES notation for N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine?
The canonical SMILES for N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine is C1=C(c2ccc3c(c2)c2ccccc2c2c4cc(N(c5ccccc5)c5ccccc5)ccc4sc32)CCC(N(c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine?
The InChIKey is QKWSTAUPUSNPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2S/c1-5-15-37(16-6-1)51(38-17-7-2-8-18-38)41-28-25-35(26-29-41)36-27-31-45-46(33-36)43-23-13-14-24-44(43)49-47-34-42(30-32-48(47)53-50(45)49)52(39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-25,27-28,30-34H,26,29H2.
What are the key properties of N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine?
N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine has a molecular weight of 696.92 g/mol, XLogP of 14.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-5-[4-(N-phenylanilino)cyclohexa-1,3-dien-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-decaen-17-amine is sourced from PubChem (CID 121260525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).