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

C46H26N2O2 — CID 171051447

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4)ccc4oc5cccc3c5c42)cc1
InChIInChI=1S/C46H26N2O2/c1-3-11-27(12-4-1)29-21-22-33-34-18-10-20-38-41(34)42-39(49-38)24-23-32(40(42)36(33)26-29)30-15-9-16-31(25-30)46-47-43(28-13-5-2-6-14-28)45-44(48-46)35-17-7-8-19-37(35)50-45/h1-26H
InChIKeyRODSZJYVZNVRFM-UHFFFAOYSA-N
MW638.73 g/mol
LogP12.69
Rot. Bonds4

About 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

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 (PubChem CID 171051447) has the molecular formula C46H26N2O2 and a molecular weight of 638.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171051447
Molecular FormulaC46H26N2O2
Molecular Weight638.73 g/mol
Exact Mass638.20
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4)ccc4oc5cccc3c5c42)cc1
InChIInChI=1S/C46H26N2O2/c1-3-11-27(12-4-1)29-21-22-33-34-18-10-20-38-41(34)42-39(49-38)24-23-32(40(42)36(33)26-29)30-15-9-16-31(25-30)46-47-43(28-13-5-2-6-14-28)45-44(48-46)35-17-7-8-19-37(35)50-45/h1-26H
InChIKeyRODSZJYVZNVRFM-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 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 with MolForge

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Related Compounds

2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 171051399
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247
2-(3-phenylphenyl)-4-[4-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489686
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-(3-dibenzofuran-2-ylphenyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146647718
2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118229336
4-phenyl-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397399
2-[3-(3,5-diphenylphenyl)phenyl]-4-[3-[3-phenyl-5-[3-[4-[3-[4-[3-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 123166635
2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170397386
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 158921700
2-phenyl-4-[3-[3-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489509
4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2c(-c4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4)ccc4oc5cccc3c5c42)cc1.
What is the InChIKey of 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?
The InChIKey is RODSZJYVZNVRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O2/c1-3-11-27(12-4-1)29-21-22-33-34-18-10-20-38-41(34)42-39(49-38)24-23-32(40(42)36(33)26-29)30-15-9-16-31(25-30)46-47-43(28-13-5-2-6-14-28)45-44(48-46)35-17-7-8-19-37(35)50-45/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171051447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).