4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine

C46H30N2O — CID 167167379

IUPAC4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3ccc4c(c3)c3cccc5oc6cc(-c7ccccc7)cc4c6c53)c2)N=C1c1ccccc1
InChIInChI=1S/C46H30N2O/c1-4-12-29(13-5-1)35-26-39-36-23-22-33(25-38(36)37-20-11-21-42-44(37)45(39)43(27-35)49-42)32-18-10-19-34(24-32)46-47-40(30-14-6-2-7-15-30)28-41(48-46)31-16-8-3-9-17-31/h1-28,46-47H
InChIKeyQCPXCIWQPXBDSF-UHFFFAOYSA-N
MW626.76 g/mol
LogP11.80
Rot. Bonds5

About 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine

4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine (PubChem CID 167167379) has the molecular formula C46H30N2O and a molecular weight of 626.76 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
PubChem CID167167379
Molecular FormulaC46H30N2O
Molecular Weight626.76 g/mol
Exact Mass626.24
IUPAC Name4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3ccc4c(c3)c3cccc5oc6cc(-c7ccccc7)cc4c6c53)c2)N=C1c1ccccc1
InChIInChI=1S/C46H30N2O/c1-4-12-29(13-5-1)35-26-39-36-23-22-33(25-38(36)37-20-11-21-42-44(37)45(39)43(27-35)49-42)32-18-10-19-34(24-32)46-47-40(30-14-6-2-7-15-30)28-41(48-46)31-16-8-3-9-17-31/h1-28,46-47H
InChIKeyQCPXCIWQPXBDSF-UHFFFAOYSA-N
XLogP11.80
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine with MolForge

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Related Compounds

4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
4,6-diphenyl-2-[3-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 164569224
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
CID 166902294
CID 166902294
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[cyclohexane-1,11'-fluoreno[3,2-b][1]benzofuran]-8'-ylphenyl)-1,2-dihydropyrimidine
CID 154947456
2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 137420533
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
CID 166961182
3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-5-phenylaniline
CID 118585090
2-(3-methylsulfanylphenyl)-6-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidine
CID 142324617
2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole
CID 139555430
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 121442241
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine?
The IUPAC name of 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine (CID 167167379) is 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine is C1=C(c2ccccc2)NC(c2cccc(-c3ccc4c(c3)c3cccc5oc6cc(-c7ccccc7)cc4c6c53)c2)N=C1c1ccccc1.
What is the InChIKey of 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine?
The InChIKey is QCPXCIWQPXBDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O/c1-4-12-29(13-5-1)35-26-39-36-23-22-33(25-38(36)37-20-11-21-42-44(37)45(39)43(27-35)49-42)32-18-10-19-34(24-32)46-47-40(30-14-6-2-7-15-30)28-41(48-46)31-16-8-3-9-17-31/h1-28,46-47H.
What are the key properties of 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine?
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine has a molecular weight of 626.76 g/mol, XLogP of 11.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine is sourced from PubChem (CID 167167379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).