2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione

C34H26Cl2N4O2 — CID 56636429

IUPAC2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione
SMILESCCn1c2ccccc2c2cc(/N=C3\C(=O)C(Cl)/C(=N/c4ccc5c(c4)c4ccccc4n5CC)C(=O)C3Cl)ccc21
InChIInChI=1S/C34H26Cl2N4O2/c1-3-39-25-11-7-5-9-21(25)23-17-19(13-15-27(23)39)37-31-29(35)34(42)32(30(36)33(31)41)38-20-14-16-28-24(18-20)22-10-6-8-12-26(22)40(28)4-2/h5-18,29-30H,3-4H2,1-2H3/b37-31-,38-32-
InChIKeyPMGPWANXRAWDKO-ZNUUIMKISA-N
MW593.51 g/mol
LogP8.15
Rot. Bonds4

About 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione

2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione (PubChem CID 56636429) has the molecular formula C34H26Cl2N4O2 and a molecular weight of 593.51 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione
PubChem CID56636429
Molecular FormulaC34H26Cl2N4O2
Molecular Weight593.51 g/mol
Exact Mass592.14
IUPAC Name2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione
SMILESCCn1c2ccccc2c2cc(/N=C3\C(=O)C(Cl)/C(=N/c4ccc5c(c4)c4ccccc4n5CC)C(=O)C3Cl)ccc21
InChIInChI=1S/C34H26Cl2N4O2/c1-3-39-25-11-7-5-9-21(25)23-17-19(13-15-27(23)39)37-31-29(35)34(42)32(30(36)33(31)41)38-20-14-16-28-24(18-20)22-10-6-8-12-26(22)40(28)4-2/h5-18,29-30H,3-4H2,1-2H3/b37-31-,38-32-
InChIKeyPMGPWANXRAWDKO-ZNUUIMKISA-N
XLogP8.15
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(9-ethylcarbazol-3-yl)methanimine
CID 163885182
9-ethylcarbazole-3-carboxylate
CID 7148416
10-(9-ethylcarbazol-3-yl)acridin-9-one
CID 163562999
(9-ethylcarbazol-3-yl)-trimethylstannane
CID 71421811
N-(9-ethylcarbazol-3-yl)-1-(3-methylphenyl)methanimine
CID 12752584
2,5-dichloro-3-[(9-ethylcarbazol-2-yl)amino]-6-[(9-ethylcarbazol-3-yl)amino]cyclohexa-2,5-diene-1,4-dione
CID 11157644
9-ethylcarbazole-3-carboxylic acid
CID 4912869
1-(3,4-difluorophenyl)-N-(9-ethylcarbazol-3-yl)methanimine
CID 23989157
9-ethyl-2-methylcarbazole
CID 19788789
9-ethylcarbazole-2,3-dicarbaldehyde
CID 174480322
2-(dimethylazaniumyl)ethyl-[(9-ethylcarbazol-3-yl)methyl]-methylazanium
CID 6937648
acetic acid;9-ethylcarbazol-3-amine
CID 68649355

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione?
The IUPAC name of 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione (CID 56636429) is 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione?
The canonical SMILES for 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione is CCn1c2ccccc2c2cc(/N=C3\C(=O)C(Cl)/C(=N/c4ccc5c(c4)c4ccccc4n5CC)C(=O)C3Cl)ccc21.
What is the InChIKey of 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione?
The InChIKey is PMGPWANXRAWDKO-ZNUUIMKISA-N. The full InChI is InChI=1S/C34H26Cl2N4O2/c1-3-39-25-11-7-5-9-21(25)23-17-19(13-15-27(23)39)37-31-29(35)34(42)32(30(36)33(31)41)38-20-14-16-28-24(18-20)22-10-6-8-12-26(22)40(28)4-2/h5-18,29-30H,3-4H2,1-2H3/b37-31-,38-32-.
What are the key properties of 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione?
2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione has a molecular weight of 593.51 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis[(9-ethylcarbazol-3-yl)imino]cyclohexane-1,4-dione is sourced from PubChem (CID 56636429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).