N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline

C50H32N6S4 — CID 118445145

IUPACN,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)s6)c6nsnc46)N=S=N5)s3)cc2)cc1
InChIInChI=1S/C50H32N6S4/c1-5-13-35(14-6-1)55(36-15-7-2-8-16-36)39-25-21-33(22-26-39)41-29-31-43(57-41)45-47-49(53-59-51-47)46(50-48(45)52-60-54-50)44-32-30-42(58-44)34-23-27-40(28-24-34)56(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H
InChIKeyJTXPDRPMLRMMQN-UHFFFAOYSA-N
MW845.12 g/mol
LogP16.15
Rot. Bonds10

About N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline

N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline (PubChem CID 118445145) has the molecular formula C50H32N6S4 and a molecular weight of 845.12 g/mol. Its IUPAC name is N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline
PubChem CID118445145
Molecular FormulaC50H32N6S4
Molecular Weight845.12 g/mol
Exact Mass844.16
IUPAC NameN,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)s6)c6nsnc46)N=S=N5)s3)cc2)cc1
InChIInChI=1S/C50H32N6S4/c1-5-13-35(14-6-1)55(36-15-7-2-8-16-36)39-25-21-33(22-26-39)41-29-31-43(57-41)45-47-49(53-59-51-47)46(50-48(45)52-60-54-50)44-32-30-42(58-44)34-23-27-40(28-24-34)56(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H
InChIKeyJTXPDRPMLRMMQN-UHFFFAOYSA-N
XLogP16.15
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.12
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline (CID 118445145) is N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)s6)c6nsnc46)N=S=N5)s3)cc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline?
The InChIKey is JTXPDRPMLRMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6S4/c1-5-13-35(14-6-1)55(36-15-7-2-8-16-36)39-25-21-33(22-26-39)41-29-31-43(57-41)45-47-49(53-59-51-47)46(50-48(45)52-60-54-50)44-32-30-42(58-44)34-23-27-40(28-24-34)56(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-32H.
What are the key properties of N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline?
N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline has a molecular weight of 845.12 g/mol, XLogP of 16.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[5-[8-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]aniline is sourced from PubChem (CID 118445145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).