8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C48H32N2O — CID 166726597

IUPAC8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-c5ccc6c(c5)Cc5ccccc5-c5ccccc5Cc5ccccc5-6)cc4c3n2)cc1
InChIInChI=1S/C48H32N2O/c1-3-13-31(14-4-1)45-47-46(50-48(49-45)32-15-5-2-6-16-32)43-30-34(24-26-44(43)51-47)33-23-25-42-38(27-33)29-37-19-9-11-21-40(37)39-20-10-7-17-35(39)28-36-18-8-12-22-41(36)42/h1-27,30H,28-29H2
InChIKeyVOVXWOKVRRWCPN-UHFFFAOYSA-N
MW652.80 g/mol
LogP12.21
Rot. Bonds3

About 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166726597) has the molecular formula C48H32N2O and a molecular weight of 652.80 g/mol. Its IUPAC name is 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID166726597
Molecular FormulaC48H32N2O
Molecular Weight652.80 g/mol
Exact Mass652.25
IUPAC Name8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-c5ccc6c(c5)Cc5ccccc5-c5ccccc5Cc5ccccc5-6)cc4c3n2)cc1
InChIInChI=1S/C48H32N2O/c1-3-13-31(14-4-1)45-47-46(50-48(49-45)32-15-5-2-6-16-32)43-30-34(24-26-44(43)51-47)33-23-25-42-38(27-33)29-37-19-9-11-21-40(37)39-20-10-7-17-35(39)28-36-18-8-12-22-41(36)42/h1-27,30H,28-29H2
InChIKeyVOVXWOKVRRWCPN-UHFFFAOYSA-N
XLogP12.21
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-8-(9,9'-spirobi[fluorene]-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399102
8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134399160
2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170397386
2,4-diphenyl-8-(6-triphenylen-2-yldibenzofuran-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163218425
4-[4-[3-(5H-indeno[1,2-d]pyrimidin-4-yl)phenyl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118243365
4-phenyl-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397399
4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397397
2-dibenzofuran-2-yl-4-dibenzofuran-4-yl-6-(9H-fluoren-2-yl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 167611355
2-[8-[4-(9H-fluoren-3-yl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597292
2,8-diphenyl-4-(15-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 171051283
8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 170947083
8-dibenzofuran-2-yl-4-(3,5-diphenylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134399124

Frequently Asked Questions

What is the IUPAC name of 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 166726597) is 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-c5ccc6c(c5)Cc5ccccc5-c5ccccc5Cc5ccccc5-6)cc4c3n2)cc1.
What is the InChIKey of 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is VOVXWOKVRRWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O/c1-3-13-31(14-4-1)45-47-46(50-48(49-45)32-15-5-2-6-16-32)43-30-34(24-26-44(43)51-47)33-23-25-42-38(27-33)29-37-19-9-11-21-40(37)39-20-10-7-17-35(39)28-36-18-8-12-22-41(36)42/h1-27,30H,28-29H2.
What are the key properties of 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 652.80 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166726597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).