6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole

C35H22N4O — CID 118488614

IUPAC6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6ccccc6oc54)nc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H22N4O/c1-3-11-23(12-4-1)28-21-29(38-34(37-28)24-13-5-2-6-14-24)25-19-20-32(36-22-25)39-30-17-9-7-15-26(30)33-27-16-8-10-18-31(27)40-35(33)39/h1-22H
InChIKeyXYXGVLUWQBKSHT-UHFFFAOYSA-N
MW514.59 g/mol
LogP8.72
Rot. Bonds4

About 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole

6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole (PubChem CID 118488614) has the molecular formula C35H22N4O and a molecular weight of 514.59 g/mol. Its IUPAC name is 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole.

Molecular Properties

Compound Name6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole
PubChem CID118488614
Molecular FormulaC35H22N4O
Molecular Weight514.59 g/mol
Exact Mass514.18
IUPAC Name6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6ccccc6oc54)nc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C35H22N4O/c1-3-11-23(12-4-1)28-21-29(38-34(37-28)24-13-5-2-6-14-24)25-19-20-32(36-22-25)39-30-17-9-7-15-26(30)33-27-16-8-10-18-31(27)40-35(33)39/h1-22H
InChIKeyXYXGVLUWQBKSHT-UHFFFAOYSA-N
XLogP8.72
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-(3,5-diphenylphenyl)phenyl]-6-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]indole;9-[3-(3,5-diphenylphenyl)phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]indole;6-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]indole;methane
CID 158582109
12-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118488607
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-21-oxa-9,18-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 118635349
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649916
11-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-[1]benzofuro[3,2-b]carbazole
CID 118502539
12-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-a]carbazole
CID 134427142
5-[4-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
CID 155018318
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 157328924
8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-10-oxa-4,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene
CID 144848562
14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126630930
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
CID 138651146
9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
CID 59147373

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole?
The IUPAC name of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole (CID 118488614) is 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole.
What is the SMILES notation for 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole?
The canonical SMILES for 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6ccccc6oc54)nc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole?
The InChIKey is XYXGVLUWQBKSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O/c1-3-11-23(12-4-1)28-21-29(38-34(37-28)24-13-5-2-6-14-24)25-19-20-32(36-22-25)39-30-17-9-7-15-26(30)33-27-16-8-10-18-31(27)40-35(33)39/h1-22H.
What are the key properties of 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole?
6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole has a molecular weight of 514.59 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,6-diphenylpyrimidin-4-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]indole is sourced from PubChem (CID 118488614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).