3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine

C44H28N4O — CID 164778257

IUPAC3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)COc4nc6ccccc6n4-5)ccc32)cc1
InChIInChI=1S/C44H28N4O/c1-2-10-31(11-3-1)46-39-15-7-4-12-33(39)35-25-28(18-21-41(35)46)29-19-22-42-36(26-29)34-13-5-8-16-40(34)47(42)32-20-23-38-30(24-32)27-49-44-45-37-14-6-9-17-43(37)48(38)44/h1-26H,27H2
InChIKeyCKGVSFRLXUHDFM-UHFFFAOYSA-N
MW628.74 g/mol
LogP10.78
Rot. Bonds3

About 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine

3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine (PubChem CID 164778257) has the molecular formula C44H28N4O and a molecular weight of 628.74 g/mol. Its IUPAC name is 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine
PubChem CID164778257
Molecular FormulaC44H28N4O
Molecular Weight628.74 g/mol
Exact Mass628.23
IUPAC Name3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)COc4nc6ccccc6n4-5)ccc32)cc1
InChIInChI=1S/C44H28N4O/c1-2-10-31(11-3-1)46-39-15-7-4-12-33(39)35-25-28(18-21-41(35)46)29-19-22-42-36(26-29)34-13-5-8-16-40(34)47(42)32-20-23-38-30(24-32)27-49-44-45-37-14-6-9-17-43(37)48(38)44/h1-26H,27H2
InChIKeyCKGVSFRLXUHDFM-UHFFFAOYSA-N
XLogP10.78
TPSA36.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,6-diphenylcarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 164778105
[9-(5H-benzimidazolo[1,2-a][3,1]benzoxazin-10-yl)carbazol-3-yl]-triphenylsilane;10-carbazol-9-yl-5H-benzimidazolo[1,2-a][3,1]benzoxazine;10-(3-carbazol-9-ylcarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzoxazine;10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine
CID 165071676
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
9-phenyl-3-[7-(1-phenylbenzimidazol-2-yl)triphenylen-2-yl]carbazole
CID 169294130
9-phenyl-3-(4-phenylphenyl)-6-[9-[4-(3-phenylquinoxalin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 59489317
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine?
The IUPAC name of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine (CID 164778257) is 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine.
What is the SMILES notation for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine?
The canonical SMILES for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)COc4nc6ccccc6n4-5)ccc32)cc1.
What is the InChIKey of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine?
The InChIKey is CKGVSFRLXUHDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O/c1-2-10-31(11-3-1)46-39-15-7-4-12-33(39)35-25-28(18-21-41(35)46)29-19-22-42-36(26-29)34-13-5-8-16-40(34)47(42)32-20-23-38-30(24-32)27-49-44-45-37-14-6-9-17-43(37)48(38)44/h1-26H,27H2.
What are the key properties of 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine?
3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine has a molecular weight of 628.74 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-5H-benzimidazolo[1,2-a][3,1]benzoxazine is sourced from PubChem (CID 164778257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).