10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole

C42H27N3O — CID 163894109

IUPAC10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5oc6ccccc6c54)cc3)n2)cc1
InChIInChI=1S/C42H27N3O/c1-4-14-28(15-5-1)37-38(29-16-6-2-7-17-29)43-42(31-18-8-3-9-19-31)44-39(37)30-24-26-32(27-25-30)45-35-22-12-10-20-33(35)41-40(45)34-21-11-13-23-36(34)46-41/h1-27H
InChIKeyQECLXGBXMKXXFK-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.99
Rot. Bonds5

About 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole

10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole (PubChem CID 163894109) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole.

Molecular Properties

Compound Name10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole
PubChem CID163894109
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5oc6ccccc6c54)cc3)n2)cc1
InChIInChI=1S/C42H27N3O/c1-4-14-28(15-5-1)37-38(29-16-6-2-7-17-29)43-42(31-18-8-3-9-19-31)44-39(37)30-24-26-32(27-25-30)45-35-22-12-10-20-33(35)41-40(45)34-21-11-13-23-36(34)46-41/h1-27H
InChIKeyQECLXGBXMKXXFK-UHFFFAOYSA-N
XLogP10.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 155140501
9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634640
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-18-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 140957382
3-methyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163974052
12-[3-[6-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126631023
4-phenyl-2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 130333492
8-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163611677
12-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 129254550
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261
21-(2,4-diphenylquinazolin-6-yl)-18-phenyl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635421

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole?
The IUPAC name of 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole (CID 163894109) is 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole.
What is the SMILES notation for 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole?
The canonical SMILES for 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole is c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5oc6ccccc6c54)cc3)n2)cc1.
What is the InChIKey of 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole?
The InChIKey is QECLXGBXMKXXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c1-4-14-28(15-5-1)37-38(29-16-6-2-7-17-29)43-42(31-18-8-3-9-19-31)44-39(37)30-24-26-32(27-25-30)45-35-22-12-10-20-33(35)41-40(45)34-21-11-13-23-36(34)46-41/h1-27H.
What are the key properties of 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole?
10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole has a molecular weight of 589.70 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]indole is sourced from PubChem (CID 163894109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).