1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione

C36H36N2O4 — CID 19982347

IUPAC1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
SMILESCCCCn1c2ccccc2c2cc(C(=O)C(O)C(O)C(=O)c3ccc4c(c3)c3ccccc3n4CCCC)ccc21
InChIInChI=1S/C36H36N2O4/c1-3-5-19-37-29-13-9-7-11-25(29)27-21-23(15-17-31(27)37)33(39)35(41)36(42)34(40)24-16-18-32-28(22-24)26-12-8-10-14-30(26)38(32)20-6-4-2/h7-18,21-22,35-36,41-42H,3-6,19-20H2,1-2H3
InChIKeyOGOSJOKDCNVQMB-UHFFFAOYSA-N
MW560.69 g/mol
LogP7.29
Rot. Bonds11

About 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione

1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione (PubChem CID 19982347) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
PubChem CID19982347
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
SMILESCCCCn1c2ccccc2c2cc(C(=O)C(O)C(O)C(=O)c3ccc4c(c3)c3ccccc3n4CCCC)ccc21
InChIInChI=1S/C36H36N2O4/c1-3-5-19-37-29-13-9-7-11-25(29)27-21-23(15-17-31(27)37)33(39)35(41)36(42)34(40)24-16-18-32-28(22-24)26-12-8-10-14-30(26)38(32)20-6-4-2/h7-18,21-22,35-36,41-42H,3-6,19-20H2,1-2H3
InChIKeyOGOSJOKDCNVQMB-UHFFFAOYSA-N
XLogP7.29
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
9-butylcarbazol-3-ol
CID 140908966
(9-butylcarbazol-3-yl)-(1-hydroxycyclohexyl)methanone
CID 19982331
9-propylcarbazole-3-carbonyl iodide
CID 88957757
1-(9-propylcarbazol-3-yl)butan-1-one
CID 145412526
2-(9-hexylcarbazole-3-carbonyl)benzoic acid
CID 135031219
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
(E)-3-(4-acetylphenyl)-1-(9-butylcarbazol-3-yl)prop-2-en-1-one
CID 102199280
1-(9-pentylcarbazol-3-yl)-2-piperidin-1-ylethanone
CID 73348033
benzene;9-octylcarbazole
CID 175067369
(9-dodecylcarbazol-3-yl)methanol
CID 151995019

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione?
The IUPAC name of 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione (CID 19982347) is 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione.
What is the SMILES notation for 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione?
The canonical SMILES for 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione is CCCCn1c2ccccc2c2cc(C(=O)C(O)C(O)C(=O)c3ccc4c(c3)c3ccccc3n4CCCC)ccc21.
What is the InChIKey of 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione?
The InChIKey is OGOSJOKDCNVQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-3-5-19-37-29-13-9-7-11-25(29)27-21-23(15-17-31(27)37)33(39)35(41)36(42)34(40)24-16-18-32-28(22-24)26-12-8-10-14-30(26)38(32)20-6-4-2/h7-18,21-22,35-36,41-42H,3-6,19-20H2,1-2H3.
What are the key properties of 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione?
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione has a molecular weight of 560.69 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione is sourced from PubChem (CID 19982347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).