6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine

C47H38N2 — CID 170381923

IUPAC6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine
SMILESCC1(c2ccccc2)CC(C2=CC=CCC2)=NC(c2ccccc2-c2ccccc2-c2ccc3c(c2)c2c(c4ccccc43)CCC=C2)=N1
InChIInChI=1S/C47H38N2/c1-47(34-18-6-3-7-19-34)31-45(32-16-4-2-5-17-32)48-46(49-47)43-27-15-14-25-40(43)36-21-9-8-20-35(36)33-28-29-42-39-24-11-10-22-37(39)38-23-12-13-26-41(38)44(42)30-33/h2-4,6-11,13-16,18-22,24-30H,5,12,17,23,31H2,1H3
InChIKeyFOPKOCGDFBHQFH-UHFFFAOYSA-N
MW630.84 g/mol
LogP12.07
Rot. Bonds5

About 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine

6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine (PubChem CID 170381923) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine.

Molecular Properties

Compound Name6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine
PubChem CID170381923
Molecular FormulaC47H38N2
Molecular Weight630.84 g/mol
Exact Mass630.30
IUPAC Name6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine
SMILESCC1(c2ccccc2)CC(C2=CC=CCC2)=NC(c2ccccc2-c2ccccc2-c2ccc3c(c2)c2c(c4ccccc43)CCC=C2)=N1
InChIInChI=1S/C47H38N2/c1-47(34-18-6-3-7-19-34)31-45(32-16-4-2-5-17-32)48-46(49-47)43-27-15-14-25-40(43)36-21-9-8-20-35(36)33-28-29-42-39-24-11-10-22-37(39)38-23-12-13-26-41(38)44(42)30-33/h2-4,6-11,13-16,18-22,24-30H,5,12,17,23,31H2,1H3
InChIKeyFOPKOCGDFBHQFH-UHFFFAOYSA-N
XLogP12.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90295397
2-cyclohexa-1,3-dien-1-yl-4-[3-[10-(9,9-diphenyl-1,4b,8a,9a-tetrahydrofluoren-3-yl)-5,6-dihydrotriphenylen-1-yl]phenyl]-6-phenylpyrimidine
CID 138599933
6-methyl-1,2-dihydrotriphenylene
CID 123255484
6-bromo-1,2-dihydrotriphenylene
CID 144751099
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677
5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
CID 144772581
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
3-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]-2-pyridinyl]-7-cyclohexa-1,3-dien-1-yl-9-(9,10-dihydrotriphenylen-2-yl)pyrido[3,4-b]indole
CID 163918330
2-[8-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167200523
hexane;5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
CID 144772580
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
17,24-di(cyclohexa-1,3-dien-1-yl)hexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8(13),11,14,17,19,21,23-undecaene
CID 123536442

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine?
The IUPAC name of 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine (CID 170381923) is 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine.
What is the SMILES notation for 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine?
The canonical SMILES for 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine is CC1(c2ccccc2)CC(C2=CC=CCC2)=NC(c2ccccc2-c2ccccc2-c2ccc3c(c2)c2c(c4ccccc43)CCC=C2)=N1.
What is the InChIKey of 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine?
The InChIKey is FOPKOCGDFBHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2/c1-47(34-18-6-3-7-19-34)31-45(32-16-4-2-5-17-32)48-46(49-47)43-27-15-14-25-40(43)36-21-9-8-20-35(36)33-28-29-42-39-24-11-10-22-37(39)38-23-12-13-26-41(38)44(42)30-33/h2-4,6-11,13-16,18-22,24-30H,5,12,17,23,31H2,1H3.
What are the key properties of 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine?
6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine has a molecular weight of 630.84 g/mol, XLogP of 12.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,3-dien-1-yl-2-[2-[2-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4-methyl-4-phenyl-5H-pyrimidine is sourced from PubChem (CID 170381923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).