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

C65H50N2 — CID 138599933

IUPAC2-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
SMILESC1=CCCC(c2nc(-c3ccccc3)cc(-c3cccc(-c4cccc5c6c(c7cc(C8=CCC9C(=C8)C8C=CC=CC8C9(c8ccccc8)c8ccccc8)ccc7c45)C=CCC6)c3)n2)=C1
InChIInChI=1S/C65H50N2/c1-5-19-43(20-6-1)61-42-62(67-64(66-61)44-21-7-2-8-22-44)48-24-17-23-47(39-48)51-32-18-33-55-52-29-13-14-30-53(52)57-40-45(35-37-56(57)63(51)55)46-36-38-60-58(41-46)54-31-15-16-34-59(54)65(60,49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-7,9-12,14-21,23-28,30-37,39-42,54,59-60H,8,13,22,29,38H2
InChIKeyDSFUIYIDJRIBPV-UHFFFAOYSA-N
MW859.13 g/mol
LogP16.16
Rot. Bonds7

About 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

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 (PubChem CID 138599933) has the molecular formula C65H50N2 and a molecular weight of 859.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138599933
Molecular FormulaC65H50N2
Molecular Weight859.13 g/mol
Exact Mass858.40
IUPAC Name2-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
SMILESC1=CCCC(c2nc(-c3ccccc3)cc(-c3cccc(-c4cccc5c6c(c7cc(C8=CCC9C(=C8)C8C=CC=CC8C9(c8ccccc8)c8ccccc8)ccc7c45)C=CCC6)c3)n2)=C1
InChIInChI=1S/C65H50N2/c1-5-19-43(20-6-1)61-42-62(67-64(66-61)44-21-7-2-8-22-44)48-24-17-23-47(39-48)51-32-18-33-55-52-29-13-14-30-53(52)57-40-45(35-37-56(57)63(51)55)46-36-38-60-58(41-46)54-31-15-16-34-59(54)65(60,49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-7,9-12,14-21,23-28,30-37,39-42,54,59-60H,8,13,22,29,38H2
InChIKeyDSFUIYIDJRIBPV-UHFFFAOYSA-N
XLogP16.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.13
LogP ≤ 516.16
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

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
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[1-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-yl]pyrimidine
CID 166867321
4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline
CID 166715752
2-[4-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,8-diphenylquinazoline
CID 146332174
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopenta-1,4-dien-1-ylphenyl)-2-[4-(10,11-dihydro-1H-cyclopenta[l]phenanthren-5-yl)phenyl]pyrimidine
CID 166864774
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]
CID 137383558
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine
CID 145452827
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-(4-pyridin-2-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142353221
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(c2nc(-c3ccccc3)cc(-c3cccc(-c4cccc5c6c(c7cc(C8=CCC9C(=C8)C8C=CC=CC8C9(c8ccccc8)c8ccccc8)ccc7c45)C=CCC6)c3)n2)=C1.
What is the InChIKey of 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?
The InChIKey is DSFUIYIDJRIBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50N2/c1-5-19-43(20-6-1)61-42-62(67-64(66-61)44-21-7-2-8-22-44)48-24-17-23-47(39-48)51-32-18-33-55-52-29-13-14-30-53(52)57-40-45(35-37-56(57)63(51)55)46-36-38-60-58(41-46)54-31-15-16-34-59(54)65(60,49-25-9-3-10-26-49)50-27-11-4-12-28-50/h1-7,9-12,14-21,23-28,30-37,39-42,54,59-60H,8,13,22,29,38H2.
What are the key properties of 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?
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 has a molecular weight of 859.13 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138599933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).