4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine

C42H35N3 — CID 142385368

IUPAC4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine
SMILESC1=CCC=CC(c2cc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C4(C3=CCCCCC3)c3ccncc3)n2)=C1
InChIInChI=1S/C42H35N3/c1-2-7-16-30(15-6-1)38-29-39(31-17-8-5-9-18-31)45-41(44-38)35-22-14-24-37-40(35)34-21-12-13-23-36(34)42(37,33-25-27-43-28-26-33)32-19-10-3-4-11-20-32/h1,5-9,12-19,21-29H,2-4,10-11,20H2
InChIKeyPUXGZCCJTVRMNA-UHFFFAOYSA-N
MW581.76 g/mol
LogP10.31
Rot. Bonds5

About 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine

4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine (PubChem CID 142385368) has the molecular formula C42H35N3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine
PubChem CID142385368
Molecular FormulaC42H35N3
Molecular Weight581.76 g/mol
Exact Mass581.28
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine
SMILESC1=CCC=CC(c2cc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C4(C3=CCCCCC3)c3ccncc3)n2)=C1
InChIInChI=1S/C42H35N3/c1-2-7-16-30(15-6-1)38-29-39(31-17-8-5-9-18-31)45-41(44-38)35-22-14-24-37-40(35)34-21-12-13-23-36(34)42(37,33-25-27-43-28-26-33)32-19-10-3-4-11-20-32/h1,5-9,12-19,21-29H,2-4,10-11,20H2
InChIKeyPUXGZCCJTVRMNA-UHFFFAOYSA-N
XLogP10.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-diphenylfluoren-4-yl)-4-[4-(4-phenylphenyl)phenyl]-6-pyridin-3-ylpyrimidine
CID 154995544
2-cyclohepta-1,3,6-trien-1-yl-4-(9H-fluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 167223526
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
2-cyclohexa-1,5-dien-1-yl-4-(7-methyl-9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 154618868
2-[3-methyl-4-(2-methylphenyl)-9,9'-spirobi[fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 118191054
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
2,4-diphenyl-6-[3-[6-(9-phenyl-9-pyridin-4-ylfluoren-4-yl)-2-pyridinyl]phenyl]-1,3,5-triazine
CID 142385297
(Z)-but-2-ene;cyclohexa-1,3-diene;2,4-diphenyl-6-[3-[6-(9-phenyl-9-pyridin-4-ylfluoren-4-yl)-2-pyridinyl]phenyl]-1,3,5-triazine
CID 142385296
4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537023
2-(4-phenylphenyl)-4-(4-pyridin-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146633327
4-phenyl-2-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287780
2-phenyl-4-(4-phenylphenyl)-6-(9-phenyl-9-pyridin-4-ylfluoren-2-yl)pyrimidine
CID 142385446

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine (CID 142385368) is 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine is C1=CCC=CC(c2cc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C4(C3=CCCCCC3)c3ccncc3)n2)=C1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine?
The InChIKey is PUXGZCCJTVRMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3/c1-2-7-16-30(15-6-1)38-29-39(31-17-8-5-9-18-31)45-41(44-38)35-22-14-24-37-40(35)34-21-12-13-23-36(34)42(37,33-25-27-43-28-26-33)32-19-10-3-4-11-20-32/h1,5-9,12-19,21-29H,2-4,10-11,20H2.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine?
4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine has a molecular weight of 581.76 g/mol, XLogP of 10.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-yl-2-[9-(cyclohepten-1-yl)-9-pyridin-4-ylfluoren-4-yl]-6-phenylpyrimidine is sourced from PubChem (CID 142385368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).