2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline

C46H40N2 — CID 171419061

IUPAC2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline
SMILESc1cc(-c2cc(C3CCCCC3)nc3c2ccc2ccc(C4CCCCC4)nc23)cc(-c2cc3cccc4ccc5cccc2c5c43)c1
InChIInChI=1S/C46H40N2/c1-3-10-29(11-4-1)41-25-23-33-22-24-38-40(28-42(30-12-5-2-6-13-30)48-46(38)45(33)47-41)35-17-8-16-34(26-35)39-27-36-18-7-14-31-20-21-32-15-9-19-37(39)44(32)43(31)36/h7-9,14-30H,1-6,10-13H2
InChIKeyAVBSYEDTTGVBRD-UHFFFAOYSA-N
MW620.84 g/mol
LogP13.11
Rot. Bonds4

About 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline

2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline (PubChem CID 171419061) has the molecular formula C46H40N2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline
PubChem CID171419061
Molecular FormulaC46H40N2
Molecular Weight620.84 g/mol
Exact Mass620.32
IUPAC Name2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline
SMILESc1cc(-c2cc(C3CCCCC3)nc3c2ccc2ccc(C4CCCCC4)nc23)cc(-c2cc3cccc4ccc5cccc2c5c43)c1
InChIInChI=1S/C46H40N2/c1-3-10-29(11-4-1)41-25-23-33-22-24-38-40(28-42(30-12-5-2-6-13-30)48-46(38)45(33)47-41)35-17-8-16-34(26-35)39-27-36-18-7-14-31-20-21-32-15-9-19-37(39)44(32)43(31)36/h7-9,14-30H,1-6,10-13H2
InChIKeyAVBSYEDTTGVBRD-UHFFFAOYSA-N
XLogP13.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 513.11
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

2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline
CID 171419070
2-(3-pyren-4-ylphenyl)pyrene
CID 168812649
2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline
CID 171419143
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972033
1-cyclopentylpyrene
CID 101173318
1-pyren-4-ylpyrene
CID 71343129
4,11-di(pyren-4-yl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
CID 141100835
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019

Frequently Asked Questions

What is the IUPAC name of 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline (CID 171419061) is 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline is c1cc(-c2cc(C3CCCCC3)nc3c2ccc2ccc(C4CCCCC4)nc23)cc(-c2cc3cccc4ccc5cccc2c5c43)c1.
What is the InChIKey of 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline?
The InChIKey is AVBSYEDTTGVBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2/c1-3-10-29(11-4-1)41-25-23-33-22-24-38-40(28-42(30-12-5-2-6-13-30)48-46(38)45(33)47-41)35-17-8-16-34(26-35)39-27-36-18-7-14-31-20-21-32-15-9-19-37(39)44(32)43(31)36/h7-9,14-30H,1-6,10-13H2.
What are the key properties of 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline?
2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline has a molecular weight of 620.84 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dicyclohexyl-4-(3-pyren-4-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 171419061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).