9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

C34H26N4O6S — CID 67040155

IUPAC9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESCOc1ccc(NC(=O)c2ccc(Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C34H26N4O6S/c1-43-32-17-13-23(19-35-32)36-33(39)21-10-16-31(30(18-21)38(41)42)45-24-14-11-22(12-15-24)37-34(40)44-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-19,29H,20H2,1H3,(H,36,39)(H,37,40)
InChIKeyGTTBFIMSKYBWOK-UHFFFAOYSA-N
MW618.67 g/mol
LogP7.76
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (PubChem CID 67040155) has the molecular formula C34H26N4O6S and a molecular weight of 618.67 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
PubChem CID67040155
Molecular FormulaC34H26N4O6S
Molecular Weight618.67 g/mol
Exact Mass618.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
SMILESCOc1ccc(NC(=O)c2ccc(Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C34H26N4O6S/c1-43-32-17-13-23(19-35-32)36-33(39)21-10-16-31(30(18-21)38(41)42)45-24-14-11-22(12-15-24)37-34(40)44-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-19,29H,20H2,1H3,(H,36,39)(H,37,40)
InChIKeyGTTBFIMSKYBWOK-UHFFFAOYSA-N
XLogP7.76
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate (CID 67040155) is 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is COc1ccc(NC(=O)c2ccc(Sc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
The InChIKey is GTTBFIMSKYBWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O6S/c1-43-32-17-13-23(19-35-32)36-33(39)21-10-16-31(30(18-21)38(41)42)45-24-14-11-22(12-15-24)37-34(40)44-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29/h2-19,29H,20H2,1H3,(H,36,39)(H,37,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate has a molecular weight of 618.67 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[4-[(6-methoxy-3-pyridinyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).