4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine

C50H33N — CID 153357773

IUPAC4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4cccc5ccc6cccc3c6c45)c2)C=C1
InChIInChI=1S/C50H33N/c1-3-13-32(14-4-1)37-30-46(33-15-5-2-6-16-33)51-47(31-37)41-21-8-7-19-38(41)36-27-28-40-39-20-9-10-22-42(39)50(45(40)29-36)43-23-11-17-34-25-26-35-18-12-24-44(50)49(35)48(34)43/h1-13,15-32H,14H2
InChIKeyVXGPJRYVMWNAIG-UHFFFAOYSA-N
MW647.82 g/mol
LogP12.67
Rot. Bonds4

About 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine

4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine (PubChem CID 153357773) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine
PubChem CID153357773
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC Name4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4cccc5ccc6cccc3c6c45)c2)C=C1
InChIInChI=1S/C50H33N/c1-3-13-32(14-4-1)37-30-46(33-15-5-2-6-16-33)51-47(31-37)41-21-8-7-19-38(41)36-27-28-40-39-20-9-10-22-42(39)50(45(40)29-36)43-23-11-17-34-25-26-35-18-12-24-44(50)49(35)48(34)43/h1-13,15-32H,14H2
InChIKeyVXGPJRYVMWNAIG-UHFFFAOYSA-N
XLogP12.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 123388319
2,4-diphenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazine
CID 149015479
2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine
CID 126612077
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
2,4-diphenyl-6-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyridine
CID 153357708
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2,4-diphenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-ylphenyl)pyridine
CID 153357783
6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline
CID 121441156
4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine
CID 153357817
2-cyclohexa-2,4-dien-1-yl-5,5-dimethyl-7-(4-naphthalen-2-ylphenyl)-4-phenylindeno[1,2-d]pyrimidine
CID 144636094
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)phenyl]pyrimidine
CID 158184457
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495529

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine (CID 153357773) is 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine is C1=CCC(c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5-4)c4cccc5ccc6cccc3c6c45)c2)C=C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine?
The InChIKey is VXGPJRYVMWNAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-3-13-32(14-4-1)37-30-46(33-15-5-2-6-16-33)51-47(31-37)41-21-8-7-19-38(41)36-27-28-40-39-20-9-10-22-42(39)50(45(40)29-36)43-23-11-17-34-25-26-35-18-12-24-44(50)49(35)48(34)43/h1-13,15-32H,14H2.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine?
4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine has a molecular weight of 647.82 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine is sourced from PubChem (CID 153357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).