12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

C34H20ClN3O — CID 150624614

IUPAC12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESClc1nc(-c2ccccc2)cc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)n1
InChIInChI=1S/C34H20ClN3O/c35-34-36-28(21-8-2-1-3-9-21)20-29(37-34)22-14-16-23(17-15-22)38-30-12-6-4-10-24(30)26-18-19-27-25-11-5-7-13-31(25)39-33(27)32(26)38/h1-20H
InChIKeyIWPWNEHMBUWIIS-UHFFFAOYSA-N
MW522.01 g/mol
LogP9.46
Rot. Bonds3

About 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 150624614) has the molecular formula C34H20ClN3O and a molecular weight of 522.01 g/mol. Its IUPAC name is 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID150624614
Molecular FormulaC34H20ClN3O
Molecular Weight522.01 g/mol
Exact Mass521.13
IUPAC Name12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESClc1nc(-c2ccccc2)cc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)n1
InChIInChI=1S/C34H20ClN3O/c35-34-36-28(21-8-2-1-3-9-21)20-29(37-34)22-14-16-23(17-15-22)38-30-12-6-4-10-24(30)26-18-19-27-25-11-5-7-13-31(25)39-33(27)32(26)38/h1-20H
InChIKeyIWPWNEHMBUWIIS-UHFFFAOYSA-N
XLogP9.46
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 129254550
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253
5-[4-[6-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 146407363
15-phenyl-11-[4-(6-phenyl-2-pyridinyl)phenyl]-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141926
11-(4-dibenzofuran-4-ylphenyl)-12-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 118595440
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
11,15-diphenyl-8-(6-phenyl-2-pyridinyl)-18-oxa-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5(10),6,8,12,17(25),19,21,23,26-dodecaene
CID 129141922
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510159
12-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 134168896

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 150624614) is 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is Clc1nc(-c2ccccc2)cc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)n1.
What is the InChIKey of 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is IWPWNEHMBUWIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20ClN3O/c35-34-36-28(21-8-2-1-3-9-21)20-29(37-34)22-14-16-23(17-15-22)38-30-12-6-4-10-24(30)26-18-19-27-25-11-5-7-13-31(25)39-33(27)32(26)38/h1-20H.
What are the key properties of 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 522.01 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2-chloro-6-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 150624614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).