2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione

C34H26Cl2N4O2 — CID 11157644

IUPAC2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCn1c2ccccc2c2cc(NC3=C(Cl)C(=O)C(Nc4ccc5c6ccccc6n(CC)c5c4)=C(Cl)C3=O)ccc21
InChIInChI=1S/C34H26Cl2N4O2/c1-3-39-26-12-8-6-10-22(26)24-17-19(14-16-27(24)39)37-31-29(35)34(42)32(30(36)33(31)41)38-20-13-15-23-21-9-5-7-11-25(21)40(4-2)28(23)18-20/h5-18,37-38H,3-4H2,1-2H3
InChIKeyWCCLNRFPFWPAOM-UHFFFAOYSA-N
MW593.51 g/mol
LogP8.52
Rot. Bonds6

About 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11157644) has the molecular formula C34H26Cl2N4O2 and a molecular weight of 593.51 g/mol. Its IUPAC name is 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID11157644
Molecular FormulaC34H26Cl2N4O2
Molecular Weight593.51 g/mol
Exact Mass592.14
IUPAC Name2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCn1c2ccccc2c2cc(NC3=C(Cl)C(=O)C(Nc4ccc5c6ccccc6n(CC)c5c4)=C(Cl)C3=O)ccc21
InChIInChI=1S/C34H26Cl2N4O2/c1-3-39-26-12-8-6-10-22(26)24-17-19(14-16-27(24)39)37-31-29(35)34(42)32(30(36)33(31)41)38-20-13-15-23-21-9-5-7-11-25(21)40(4-2)28(23)18-20/h5-18,37-38H,3-4H2,1-2H3
InChIKeyWCCLNRFPFWPAOM-UHFFFAOYSA-N
XLogP8.52
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-1-N,2-N-bis(9-ethylcarbazol-3-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 2321929
4-chloro-N-[3-[(9-ethylcarbazol-3-yl)amino]quinoxalin-2-yl]benzenesulfonamide
CID 2377808
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
9-ethyl-2-methylcarbazole
CID 19788789
3-N-(9-ethylcarbazol-3-yl)quinoxaline-2,3-diamine
CID 145495657
3-chloro-N-(9-ethylcarbazol-3-yl)-5-methoxybenzenesulfonamide
CID 59334960
5-ethylindeno[1,2-b]carbazol-11-one
CID 135020105
3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)propanamide
CID 100589996
N-(9-ethylcarbazol-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 2554557
1-N'-(9-ethylcarbazol-3-yl)-1-N-(4-methylsulfonylphenyl)ethene-1,1-diamine
CID 139459366
N-(9-ethylcarbazol-3-yl)-4-methoxybenzenesulfonamide
CID 1048274
phenyl N-(9-ethylcarbazol-3-yl)carbamate
CID 2182675

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione (CID 11157644) is 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione is CCn1c2ccccc2c2cc(NC3=C(Cl)C(=O)C(Nc4ccc5c6ccccc6n(CC)c5c4)=C(Cl)C3=O)ccc21.
What is the InChIKey of 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WCCLNRFPFWPAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N4O2/c1-3-39-26-12-8-6-10-22(26)24-17-19(14-16-27(24)39)37-31-29(35)34(42)32(30(36)33(31)41)38-20-13-15-23-21-9-5-7-11-25(21)40(4-2)28(23)18-20/h5-18,37-38H,3-4H2,1-2H3.
What are the key properties of 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 593.51 g/mol, XLogP of 8.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11157644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).