4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine

C42H32N2 — CID 170005361

IUPAC4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
SMILESC1=CCCC(c2ccc3c(C4=CC(c5ccncc5)=CCC4)c4ccccc4c(-c4cccc(-c5ccncc5)c4)c3c2)=C1
InChIInChI=1S/C42H32N2/c1-2-8-29(9-3-1)34-16-17-39-40(28-34)42(36-13-7-11-33(27-36)31-20-24-44-25-21-31)38-15-5-4-14-37(38)41(39)35-12-6-10-32(26-35)30-18-22-43-23-19-30/h1-2,4-5,7-8,10-11,13-28H,3,6,9,12H2
InChIKeyRYSCTACRFMJEFH-UHFFFAOYSA-N
MW564.73 g/mol
LogP11.11
Rot. Bonds5

About 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine

4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine (PubChem CID 170005361) has the molecular formula C42H32N2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine.

Molecular Properties

Compound Name4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
PubChem CID170005361
Molecular FormulaC42H32N2
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
SMILESC1=CCCC(c2ccc3c(C4=CC(c5ccncc5)=CCC4)c4ccccc4c(-c4cccc(-c5ccncc5)c4)c3c2)=C1
InChIInChI=1S/C42H32N2/c1-2-8-29(9-3-1)34-16-17-39-40(28-34)42(36-13-7-11-33(27-36)31-20-24-44-25-21-31)38-15-5-4-14-37(38)41(39)35-12-6-10-32(26-35)30-18-22-43-23-19-30/h1-2,4-5,7-8,10-11,13-28H,3,6,9,12H2
InChIKeyRYSCTACRFMJEFH-UHFFFAOYSA-N
XLogP11.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
CID 88554572
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 89001182
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
20-[5-(10-phenylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 163563234
CID 174020028
CID 174020028
6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?
The IUPAC name of 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine (CID 170005361) is 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine.
What is the SMILES notation for 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?
The canonical SMILES for 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine is C1=CCCC(c2ccc3c(C4=CC(c5ccncc5)=CCC4)c4ccccc4c(-c4cccc(-c5ccncc5)c4)c3c2)=C1.
What is the InChIKey of 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?
The InChIKey is RYSCTACRFMJEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2/c1-2-8-29(9-3-1)34-16-17-39-40(28-34)42(36-13-7-11-33(27-36)31-20-24-44-25-21-31)38-15-5-4-14-37(38)41(39)35-12-6-10-32(26-35)30-18-22-43-23-19-30/h1-2,4-5,7-8,10-11,13-28H,3,6,9,12H2.
What are the key properties of 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?
4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine has a molecular weight of 564.73 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-cyclohexa-1,3-dien-1-yl-10-(3-pyridin-4-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine is sourced from PubChem (CID 170005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).