9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole

C40H55NO2 — CID 66779857

IUPAC9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole
SMILESCc1ccc(OC2CCCCO2)c(-n2c3ccc(C(C)(C)CC(C)(C)C)cc3c3cc(C(C)(C)CC(C)(C)C)ccc32)c1
InChIInChI=1S/C40H55NO2/c1-27-15-20-35(43-36-14-12-13-21-42-36)34(22-27)41-32-18-16-28(39(8,9)25-37(2,3)4)23-30(32)31-24-29(17-19-33(31)41)40(10,11)26-38(5,6)7/h15-20,22-24,36H,12-14,21,25-26H2,1-11H3
InChIKeyNCEGSUHQEAHCHT-UHFFFAOYSA-N
MW581.89 g/mol
LogP11.43
Rot. Bonds7

About 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole

9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole (PubChem CID 66779857) has the molecular formula C40H55NO2 and a molecular weight of 581.89 g/mol. Its IUPAC name is 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole.

Molecular Properties

Compound Name9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole
PubChem CID66779857
Molecular FormulaC40H55NO2
Molecular Weight581.89 g/mol
Exact Mass581.42
IUPAC Name9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole
SMILESCc1ccc(OC2CCCCO2)c(-n2c3ccc(C(C)(C)CC(C)(C)C)cc3c3cc(C(C)(C)CC(C)(C)C)ccc32)c1
InChIInChI=1S/C40H55NO2/c1-27-15-20-35(43-36-14-12-13-21-42-36)34(22-27)41-32-18-16-28(39(8,9)25-37(2,3)4)23-30(32)31-24-29(17-19-33(31)41)40(10,11)26-38(5,6)7/h15-20,22-24,36H,12-14,21,25-26H2,1-11H3
InChIKeyNCEGSUHQEAHCHT-UHFFFAOYSA-N
XLogP11.43
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole?
The IUPAC name of 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole (CID 66779857) is 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole.
What is the SMILES notation for 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole?
The canonical SMILES for 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole is Cc1ccc(OC2CCCCO2)c(-n2c3ccc(C(C)(C)CC(C)(C)C)cc3c3cc(C(C)(C)CC(C)(C)C)ccc32)c1.
What is the InChIKey of 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole?
The InChIKey is NCEGSUHQEAHCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO2/c1-27-15-20-35(43-36-14-12-13-21-42-36)34(22-27)41-32-18-16-28(39(8,9)25-37(2,3)4)23-30(32)31-24-29(17-19-33(31)41)40(10,11)26-38(5,6)7/h15-20,22-24,36H,12-14,21,25-26H2,1-11H3.
What are the key properties of 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole?
9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole has a molecular weight of 581.89 g/mol, XLogP of 11.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-methyl-2-(oxan-2-yloxy)phenyl]-3,6-bis(2,4,4-trimethylpentan-2-yl)carbazole is sourced from PubChem (CID 66779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).