3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one

C25H20BrNO2 — CID 66834447

IUPAC3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2ccc(OCc3ccccc3)cc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C25H20BrNO2/c1-25(2)20-11-9-17(29-14-15-6-4-3-5-7-15)13-19(20)23(28)22-18-10-8-16(26)12-21(18)27-24(22)25/h3-13,27H,14H2,1-2H3
InChIKeyDYKAUAJLGLVRSU-UHFFFAOYSA-N
MW446.34 g/mol
LogP6.38
Rot. Bonds3

About 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one

3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one (PubChem CID 66834447) has the molecular formula C25H20BrNO2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one
PubChem CID66834447
Molecular FormulaC25H20BrNO2
Molecular Weight446.34 g/mol
Exact Mass445.07
IUPAC Name3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one
SMILESCC1(C)c2ccc(OCc3ccccc3)cc2C(=O)c2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C25H20BrNO2/c1-25(2)20-11-9-17(29-14-15-6-4-3-5-7-15)13-19(20)23(28)22-18-10-8-16(26)12-21(18)27-24(22)25/h3-13,27H,14H2,1-2H3
InChIKeyDYKAUAJLGLVRSU-UHFFFAOYSA-N
XLogP6.38
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one (CID 66834447) is 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one is CC1(C)c2ccc(OCc3ccccc3)cc2C(=O)c2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one?
The InChIKey is DYKAUAJLGLVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO2/c1-25(2)20-11-9-17(29-14-15-6-4-3-5-7-15)13-19(20)23(28)22-18-10-8-16(26)12-21(18)27-24(22)25/h3-13,27H,14H2,1-2H3.
What are the key properties of 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one?
3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one has a molecular weight of 446.34 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-9-phenylmethoxy-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66834447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).