3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole

C31H22N4O4 — CID 46193692

IUPAC3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(-c3cc(-c4ccc([N+](=O)[O-])cc4)nc(-c4ccc([N+](=O)[O-])cc4)c3)ccc21
InChIInChI=1S/C31H22N4O4/c1-2-33-30-6-4-3-5-26(30)27-17-22(11-16-31(27)33)23-18-28(20-7-12-24(13-8-20)34(36)37)32-29(19-23)21-9-14-25(15-10-21)35(38)39/h3-19H,2H2,1H3
InChIKeyZMAYDNVYRKOIJG-UHFFFAOYSA-N
MW514.54 g/mol
LogP8.03
Rot. Bonds6

About 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole

3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole (PubChem CID 46193692) has the molecular formula C31H22N4O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole.

Molecular Properties

Compound Name3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole
PubChem CID46193692
Molecular FormulaC31H22N4O4
Molecular Weight514.54 g/mol
Exact Mass514.16
IUPAC Name3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(-c3cc(-c4ccc([N+](=O)[O-])cc4)nc(-c4ccc([N+](=O)[O-])cc4)c3)ccc21
InChIInChI=1S/C31H22N4O4/c1-2-33-30-6-4-3-5-26(30)27-17-22(11-16-31(27)33)23-18-28(20-7-12-24(13-8-20)34(36)37)32-29(19-23)21-9-14-25(15-10-21)35(38)39/h3-19H,2H2,1H3
InChIKeyZMAYDNVYRKOIJG-UHFFFAOYSA-N
XLogP8.03
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole?
The IUPAC name of 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole (CID 46193692) is 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole.
What is the SMILES notation for 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole?
The canonical SMILES for 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole is CCn1c2ccccc2c2cc(-c3cc(-c4ccc([N+](=O)[O-])cc4)nc(-c4ccc([N+](=O)[O-])cc4)c3)ccc21.
What is the InChIKey of 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole?
The InChIKey is ZMAYDNVYRKOIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O4/c1-2-33-30-6-4-3-5-26(30)27-17-22(11-16-31(27)33)23-18-28(20-7-12-24(13-8-20)34(36)37)32-29(19-23)21-9-14-25(15-10-21)35(38)39/h3-19H,2H2,1H3.
What are the key properties of 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole?
3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole has a molecular weight of 514.54 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(4-nitrophenyl)-4-pyridinyl]-9-ethylcarbazole is sourced from PubChem (CID 46193692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).