2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine

C48H34N2O — CID 135234015

IUPAC2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
SMILESC1=CC[C@@H](C2=NC(c3cccc4oc5ccc(-c6ccc(-c7ccc8c(ccc9ccccc98)c7)cc6)cc5c34)C=C(c3ccccc3)N2)C=C1
InChIInChI=1S/C48H34N2O/c1-3-11-34(12-4-1)43-30-44(50-48(49-43)35-13-5-2-6-14-35)41-16-9-17-46-47(41)42-29-37(25-27-45(42)51-46)32-20-18-31(19-21-32)36-24-26-40-38(28-36)23-22-33-10-7-8-15-39(33)40/h1-13,15-30,35,44H,14H2,(H,49,50)/t35-,44?/m0/s1
InChIKeyFYHHRPZTLBQGOB-FZXGYKHYSA-N
MW654.81 g/mol
LogP12.44
Rot. Bonds5

About 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine

2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine (PubChem CID 135234015) has the molecular formula C48H34N2O and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
PubChem CID135234015
Molecular FormulaC48H34N2O
Molecular Weight654.81 g/mol
Exact Mass654.27
IUPAC Name2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine
SMILESC1=CC[C@@H](C2=NC(c3cccc4oc5ccc(-c6ccc(-c7ccc8c(ccc9ccccc98)c7)cc6)cc5c34)C=C(c3ccccc3)N2)C=C1
InChIInChI=1S/C48H34N2O/c1-3-11-34(12-4-1)43-30-44(50-48(49-43)35-13-5-2-6-14-35)41-16-9-17-46-47(41)42-29-37(25-27-45(42)51-46)32-20-18-31(19-21-32)36-24-26-40-38(28-36)23-22-33-10-7-8-15-39(33)40/h1-13,15-30,35,44H,14H2,(H,49,50)/t35-,44?/m0/s1
InChIKeyFYHHRPZTLBQGOB-FZXGYKHYSA-N
XLogP12.44
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-phenanthren-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174259861
4-(8-naphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 167029970
12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163992567
2-dibenzofuran-4-yl-4-(8-phenanthren-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029735
2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029289
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
4-dibenzofuran-4-yl-6-phenanthren-2-yl-2-(8-phenyldibenzofuran-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029951
2-(6-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-2-yl-1,3,5-triazine
CID 170145553
10-cyclohexa-2,4-dien-1-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 170241321
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine?
The IUPAC name of 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine (CID 135234015) is 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine?
The canonical SMILES for 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine is C1=CC[C@@H](C2=NC(c3cccc4oc5ccc(-c6ccc(-c7ccc8c(ccc9ccccc98)c7)cc6)cc5c34)C=C(c3ccccc3)N2)C=C1.
What is the InChIKey of 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine?
The InChIKey is FYHHRPZTLBQGOB-FZXGYKHYSA-N. The full InChI is InChI=1S/C48H34N2O/c1-3-11-34(12-4-1)43-30-44(50-48(49-43)35-13-5-2-6-14-35)41-16-9-17-46-47(41)42-29-37(25-27-45(42)51-46)32-20-18-31(19-21-32)36-24-26-40-38(28-36)23-22-33-10-7-8-15-39(33)40/h1-13,15-30,35,44H,14H2,(H,49,50)/t35-,44?/m0/s1.
What are the key properties of 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine?
2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine has a molecular weight of 654.81 g/mol, XLogP of 12.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-cyclohexa-2,4-dien-1-yl]-4-[8-(4-phenanthren-2-ylphenyl)dibenzofuran-1-yl]-6-phenyl-1,4-dihydropyrimidine is sourced from PubChem (CID 135234015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).