9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline

C53H38N2 — CID 170411992

IUPAC9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline
SMILESC1=Cc2ccc3ccc(C4C=CC(c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5c-6c(-c6ccccc6)cc6ccccc56)CC4)nc3c2NC1
InChIInChI=1S/C53H38N2/c1-2-11-34(12-3-1)44-31-39-13-4-5-15-40(39)50-49(44)43-28-26-38(32-47(43)53(50)45-18-8-6-16-41(45)42-17-7-9-19-46(42)53)33-20-22-35(23-21-33)48-29-27-37-25-24-36-14-10-30-54-51(36)52(37)55-48/h1-20,22,24-29,31-33,35,54H,21,23,30H2
InChIKeyABISTSNRDGLFDG-UHFFFAOYSA-N
MW702.90 g/mol
LogP13.05
Rot. Bonds3

About 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline

9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline (PubChem CID 170411992) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline
PubChem CID170411992
Molecular FormulaC53H38N2
Molecular Weight702.90 g/mol
Exact Mass702.30
IUPAC Name9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline
SMILESC1=Cc2ccc3ccc(C4C=CC(c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5c-6c(-c6ccccc6)cc6ccccc56)CC4)nc3c2NC1
InChIInChI=1S/C53H38N2/c1-2-11-34(12-3-1)44-31-39-13-4-5-15-40(39)50-49(44)43-28-26-38(32-47(43)53(50)45-18-8-6-16-41(45)42-17-7-9-19-46(42)53)33-20-22-35(23-21-33)48-29-27-37-25-24-36-14-10-30-54-51(36)52(37)55-48/h1-20,22,24-29,31-33,35,54H,21,23,30H2
InChIKeyABISTSNRDGLFDG-UHFFFAOYSA-N
XLogP13.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(5,11,11-triphenylbenzo[b]fluoren-2-yl)phenyl]-1,2-dihydro-1,10-phenanthroline
CID 170411869
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-1,10-phenanthroline
CID 165152115
4-(3-phenylphenyl)-2-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)-1,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 170411985
2-(3,5-diphenylphenyl)-4-phenyl-6-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)-1,3,5-triazine
CID 165152132
2-phenyl-6-(3-phenylphenyl)-4-(3-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)pyridine
CID 165152302
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038
4,6-bis(3-phenylphenyl)-2-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylpyrimidine
CID 165152179
4-phenyl-2-[4-(6,11,11-triphenylbenzo[a]fluoren-9-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 170411737
4-[3-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 165151992
2-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 165152163
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyridine
CID 165152143
2-phenyl-4-(3-phenylphenyl)-6-spiro[benzo[a]fluorene-11,9'-fluorene]-6-yl-1,3,5-triazine
CID 165151929

Frequently Asked Questions

What is the IUPAC name of 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline?
The IUPAC name of 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline (CID 170411992) is 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline.
What is the SMILES notation for 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline?
The canonical SMILES for 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline is C1=Cc2ccc3ccc(C4C=CC(c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5c-6c(-c6ccccc6)cc6ccccc56)CC4)nc3c2NC1.
What is the InChIKey of 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline?
The InChIKey is ABISTSNRDGLFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-2-11-34(12-3-1)44-31-39-13-4-5-15-40(39)50-49(44)43-28-26-38(32-47(43)53(50)45-18-8-6-16-41(45)42-17-7-9-19-46(42)53)33-20-22-35(23-21-33)48-29-27-37-25-24-36-14-10-30-54-51(36)52(37)55-48/h1-20,22,24-29,31-33,35,54H,21,23,30H2.
What are the key properties of 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline?
9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline has a molecular weight of 702.90 g/mol, XLogP of 13.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6-phenylspiro[benzo[a]fluorene-11,9'-fluorene]-9-yl)cyclohex-2-en-1-yl]-1,2-dihydro-1,10-phenanthroline is sourced from PubChem (CID 170411992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).