2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one

C40H40N2O — CID 78146508

IUPAC2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one
SMILESCCC(=C1CCCC(=C(CC)c2cccc3c4ccccc4n(CC)c23)C1=O)c1cccc2c3ccccc3n(CC)c12
InChIInChI=1S/C40H40N2O/c1-5-26(30-18-13-20-32-28-16-9-11-24-36(28)41(7-3)38(30)32)34-22-15-23-35(40(34)43)27(6-2)31-19-14-21-33-29-17-10-12-25-37(29)42(8-4)39(31)33/h9-14,16-21,24-25H,5-8,15,22-23H2,1-4H3
InChIKeyDGHVJGKXRPHKIR-UHFFFAOYSA-N
MW564.77 g/mol
LogP10.72
Rot. Bonds6

About 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one

2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one (PubChem CID 78146508) has the molecular formula C40H40N2O and a molecular weight of 564.77 g/mol. Its IUPAC name is 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one
PubChem CID78146508
Molecular FormulaC40H40N2O
Molecular Weight564.77 g/mol
Exact Mass564.31
IUPAC Name2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one
SMILESCCC(=C1CCCC(=C(CC)c2cccc3c4ccccc4n(CC)c23)C1=O)c1cccc2c3ccccc3n(CC)c12
InChIInChI=1S/C40H40N2O/c1-5-26(30-18-13-20-32-28-16-9-11-24-36(28)41(7-3)38(30)32)34-22-15-23-35(40(34)43)27(6-2)31-19-14-21-33-29-17-10-12-25-37(29)42(8-4)39(31)33/h9-14,16-21,24-25H,5-8,15,22-23H2,1-4H3
InChIKeyDGHVJGKXRPHKIR-UHFFFAOYSA-N
XLogP10.72
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-9-ethylcarbazole
CID 19736997
4-ethyl-1,2-dihydropyrazolo[4,3-b]indol-3-one
CID 168942784
4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene
CID 177442338
12-ethyl-11-methylindolo[2,3-a]carbazole
CID 90350910
21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 20520657
1-(3-carbazol-9-yl-2-hydroxy-2-methylpropyl)piperidin-2-one
CID 118415592
9-ethyl-2,4-dihydro-1H-carbazol-3-one
CID 12026697
9-ethyl-1-pyrimidin-2-ylcarbazole
CID 91102631
9-ethylcarbazole-3-carboxylic acid
CID 4912869
11-ethyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 144868483
9H-carbazole;9-ethylcarbazole
CID 159391034
9-ethylpyrido[3,4-b]indole-1-carbaldehyde
CID 141373637

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one (CID 78146508) is 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one is CCC(=C1CCCC(=C(CC)c2cccc3c4ccccc4n(CC)c23)C1=O)c1cccc2c3ccccc3n(CC)c12.
What is the InChIKey of 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one?
The InChIKey is DGHVJGKXRPHKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O/c1-5-26(30-18-13-20-32-28-16-9-11-24-36(28)41(7-3)38(30)32)34-22-15-23-35(40(34)43)27(6-2)31-19-14-21-33-29-17-10-12-25-37(29)42(8-4)39(31)33/h9-14,16-21,24-25H,5-8,15,22-23H2,1-4H3.
What are the key properties of 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one?
2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one has a molecular weight of 564.77 g/mol, XLogP of 10.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[1-(9-ethylcarbazol-1-yl)propylidene]cyclohexan-1-one is sourced from PubChem (CID 78146508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).