12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole

C48H31N3O — CID 163630491

IUPAC12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
SMILESC1=Cc2c(c(-n3c4ccccc4c4ccc5c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6oc5c43)cc3ccccc23)CC1
InChIInChI=1S/C48H31N3O/c1-3-14-30(15-4-1)41-29-42(50-48(49-41)31-16-5-2-6-17-31)40-24-13-23-38-39-27-26-37-36-22-11-12-25-43(36)51(45(37)47(39)52-46(38)40)44-28-32-18-7-8-19-33(32)34-20-9-10-21-35(34)44/h1-9,11-20,22-29H,10,21H2
InChIKeyHVQGEOWGTZZEKV-UHFFFAOYSA-N
MW665.80 g/mol
LogP12.59
Rot. Bonds4

About 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole

12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 163630491) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID163630491
Molecular FormulaC48H31N3O
Molecular Weight665.80 g/mol
Exact Mass665.25
IUPAC Name12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
SMILESC1=Cc2c(c(-n3c4ccccc4c4ccc5c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6oc5c43)cc3ccccc23)CC1
InChIInChI=1S/C48H31N3O/c1-3-14-30(15-4-1)41-29-42(50-48(49-41)31-16-5-2-6-17-31)40-24-13-23-38-39-27-26-37-36-22-11-12-25-43(36)51(45(37)47(39)52-46(38)40)44-28-32-18-7-8-19-33(32)34-20-9-10-21-35(34)44/h1-9,11-20,22-29H,10,21H2
InChIKeyHVQGEOWGTZZEKV-UHFFFAOYSA-N
XLogP12.59
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 512.59
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
1-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153889
9-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenylcarbazole
CID 170106292
10-(4-phenylphenyl)-12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 165032015
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(3-phenylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 163856117
3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153906
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163936410
12-[3-(4-phenylphenyl)phenyl]-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 163856123
2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 145306684
12-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 134168896
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253

Frequently Asked Questions

What is the IUPAC name of 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole (CID 163630491) is 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole is C1=Cc2c(c(-n3c4ccccc4c4ccc5c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6oc5c43)cc3ccccc23)CC1.
What is the InChIKey of 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is HVQGEOWGTZZEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-3-14-30(15-4-1)41-29-42(50-48(49-41)31-16-5-2-6-17-31)40-24-13-23-38-39-27-26-37-36-22-11-12-25-43(36)51(45(37)47(39)52-46(38)40)44-28-32-18-7-8-19-33(32)34-20-9-10-21-35(34)44/h1-9,11-20,22-29H,10,21H2.
What are the key properties of 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole?
12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 665.80 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(7,8-dihydrophenanthren-9-yl)-10-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 163630491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).