4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline

C41H41FN6O2S2 — CID 135266478

IUPAC4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline
SMILESCc1c(-c2cccc(N3CCN(C4=CC=C(NSc5ccc(NSc6ccccc6)c([N+](=O)[O-])c5)CC4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C
InChIInChI=1S/C41H41FN6O2S2/c1-28-29(2)45(3)41(30-12-14-32(42)15-13-30)40(28)31-8-7-9-35(26-31)47-24-22-46(23-25-47)34-18-16-33(17-19-34)43-52-37-20-21-38(39(27-37)48(49)50)44-51-36-10-5-4-6-11-36/h4-16,18,20-21,26-27,43-44H,17,19,22-25H2,1-3H3
InChIKeyQGCMFCDJFNCYEL-UHFFFAOYSA-N
MW732.95 g/mol
LogP10.12
Rot. Bonds11

About 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline

4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline (PubChem CID 135266478) has the molecular formula C41H41FN6O2S2 and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline.

Molecular Properties

Compound Name4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline
PubChem CID135266478
Molecular FormulaC41H41FN6O2S2
Molecular Weight732.95 g/mol
Exact Mass732.27
IUPAC Name4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline
SMILESCc1c(-c2cccc(N3CCN(C4=CC=C(NSc5ccc(NSc6ccccc6)c([N+](=O)[O-])c5)CC4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C
InChIInChI=1S/C41H41FN6O2S2/c1-28-29(2)45(3)41(30-12-14-32(42)15-13-30)40(28)31-8-7-9-35(26-31)47-24-22-46(23-25-47)34-18-16-33(17-19-34)43-52-37-20-21-38(39(27-37)48(49)50)44-51-36-10-5-4-6-11-36/h4-16,18,20-21,26-27,43-44H,17,19,22-25H2,1-3H3
InChIKeyQGCMFCDJFNCYEL-UHFFFAOYSA-N
XLogP10.12
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline?
The IUPAC name of 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline (CID 135266478) is 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline.
What is the SMILES notation for 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline?
The canonical SMILES for 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline is Cc1c(-c2cccc(N3CCN(C4=CC=C(NSc5ccc(NSc6ccccc6)c([N+](=O)[O-])c5)CC4)CC3)c2)c(-c2ccc(F)cc2)n(C)c1C.
What is the InChIKey of 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline?
The InChIKey is QGCMFCDJFNCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN6O2S2/c1-28-29(2)45(3)41(30-12-14-32(42)15-13-30)40(28)31-8-7-9-35(26-31)47-24-22-46(23-25-47)34-18-16-33(17-19-34)43-52-37-20-21-38(39(27-37)48(49)50)44-51-36-10-5-4-6-11-36/h4-16,18,20-21,26-27,43-44H,17,19,22-25H2,1-3H3.
What are the key properties of 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline?
4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline has a molecular weight of 732.95 g/mol, XLogP of 10.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]cyclohexa-1,3-dien-1-yl]amino]sulfanyl-2-nitro-N-phenylsulfanylaniline is sourced from PubChem (CID 135266478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).