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

C46H26N2O2 — CID 171051283

IUPAC2,8-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
SMILESc1ccc(-c2ccc3oc4c(-c5ccc6c7ccccc7c7ccc(-c8ccccc8)c8oc5c6c87)nc(-c5ccccc5)nc4c3c2)cc1
InChIInChI=1S/C46H26N2O2/c1-4-12-27(13-5-1)30-20-25-38-37(26-30)42-45(49-38)41(47-46(48-42)29-16-8-3-9-17-29)36-24-23-35-33-19-11-10-18-32(33)34-22-21-31(28-14-6-2-7-15-28)43-39(34)40(35)44(36)50-43/h1-26H
InChIKeySMEYVRSGSSWBGW-UHFFFAOYSA-N
MW638.73 g/mol
LogP12.69
Rot. Bonds4

About 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

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 (PubChem CID 171051283) has the molecular formula C46H26N2O2 and a molecular weight of 638.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-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
PubChem CID171051283
Molecular FormulaC46H26N2O2
Molecular Weight638.73 g/mol
Exact Mass638.20
IUPAC Name2,8-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
SMILESc1ccc(-c2ccc3oc4c(-c5ccc6c7ccccc7c7ccc(-c8ccccc8)c8oc5c6c87)nc(-c5ccccc5)nc4c3c2)cc1
InChIInChI=1S/C46H26N2O2/c1-4-12-27(13-5-1)30-20-25-38-37(26-30)42-45(49-38)41(47-46(48-42)29-16-8-3-9-17-29)36-24-23-35-33-19-11-10-18-32(33)34-22-21-31(28-14-6-2-7-15-28)43-39(34)40(35)44(36)50-43/h1-26H
InChIKeySMEYVRSGSSWBGW-UHFFFAOYSA-N
XLogP12.69
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2,4-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-phenyl-2-[3-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 171051447
2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397380
2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397354
8-dibenzofuran-2-yl-4-(3,5-diphenylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134399124
2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397718
7-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 171051353
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3oc4c(-c5ccc6c7ccccc7c7ccc(-c8ccccc8)c8oc5c6c87)nc(-c5ccccc5)nc4c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is SMEYVRSGSSWBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O2/c1-4-12-27(13-5-1)30-20-25-38-37(26-30)42-45(49-38)41(47-46(48-42)29-16-8-3-9-17-29)36-24-23-35-33-19-11-10-18-32(33)34-22-21-31(28-14-6-2-7-15-28)43-39(34)40(35)44(36)50-43/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 638.73 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171051283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).