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

C42H28N6S2 — CID 102032443

IUPACN,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=S=N4)cc2)cc1
InChIInChI=1S/C42H28N6S2/c1-5-13-31(14-6-1)47(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-39-41(45-49-43-39)38(42-40(37)44-50-46-42)30-23-27-36(28-24-30)48(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H
InChIKeyRMXBNRPOIWAOCU-UHFFFAOYSA-N
MW680.86 g/mol
LogP12.69
Rot. Bonds8

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

N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline (PubChem CID 102032443) has the molecular formula C42H28N6S2 and a molecular weight of 680.86 g/mol. Its IUPAC name is N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline
PubChem CID102032443
Molecular FormulaC42H28N6S2
Molecular Weight680.86 g/mol
Exact Mass680.18
IUPAC NameN,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=S=N4)cc2)cc1
InChIInChI=1S/C42H28N6S2/c1-5-13-31(14-6-1)47(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-39-41(45-49-43-39)38(42-40(37)44-50-46-42)30-23-27-36(28-24-30)48(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H
InChIKeyRMXBNRPOIWAOCU-UHFFFAOYSA-N
XLogP12.69
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline (CID 102032443) is N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5nsnc35)N=S=N4)cc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline?
The InChIKey is RMXBNRPOIWAOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6S2/c1-5-13-31(14-6-1)47(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-39-41(45-49-43-39)38(42-40(37)44-50-46-42)30-23-27-36(28-24-30)48(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H.
What are the key properties of N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline?
N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline has a molecular weight of 680.86 g/mol, XLogP of 12.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]aniline is sourced from PubChem (CID 102032443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).