9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline

C53H42N2 — CID 170412101

IUPAC9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline
SMILESC1=CC(C2C=CC3=C(C2)C2(c4ccccc4C4C=CC=CC42)c2cc4ccccc4c(-c4ccccc4)c23)CC(C2=CC=C3C=CC4=C(NCC=C4)C3N2)=C1
InChIInChI=1S/C53H42N2/c1-2-12-33(13-3-1)49-40-18-5-4-14-38(40)32-47-50(49)43-27-25-37(31-46(43)53(47)44-21-8-6-19-41(44)42-20-7-9-22-45(42)53)36-15-10-16-39(30-36)48-28-26-35-24-23-34-17-11-29-54-51(34)52(35)55-48/h1-28,32,36-37,41,44,52,54-55H,29-31H2
InChIKeyMYQVKQUTAICJBS-UHFFFAOYSA-N
MW706.93 g/mol
LogP11.24
Rot. Bonds3

About 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline

9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline (PubChem CID 170412101) has the molecular formula C53H42N2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline.

Molecular Properties

Compound Name9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline
PubChem CID170412101
Molecular FormulaC53H42N2
Molecular Weight706.93 g/mol
Exact Mass706.33
IUPAC Name9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline
SMILESC1=CC(C2C=CC3=C(C2)C2(c4ccccc4C4C=CC=CC42)c2cc4ccccc4c(-c4ccccc4)c23)CC(C2=CC=C3C=CC4=C(NCC=C4)C3N2)=C1
InChIInChI=1S/C53H42N2/c1-2-12-33(13-3-1)49-40-18-5-4-14-38(40)32-47-50(49)43-27-25-37(31-46(43)53(47)44-21-8-6-19-41(44)42-20-7-9-22-45(42)53)36-15-10-16-39(30-36)48-28-26-35-24-23-34-17-11-29-54-51(34)52(35)55-48/h1-28,32,36-37,41,44,52,54-55H,29-31H2
InChIKeyMYQVKQUTAICJBS-UHFFFAOYSA-N
XLogP11.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline?
The IUPAC name of 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline (CID 170412101) is 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline.
What is the SMILES notation for 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline?
The canonical SMILES for 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline is C1=CC(C2C=CC3=C(C2)C2(c4ccccc4C4C=CC=CC42)c2cc4ccccc4c(-c4ccccc4)c23)CC(C2=CC=C3C=CC4=C(NCC=C4)C3N2)=C1.
What is the InChIKey of 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline?
The InChIKey is MYQVKQUTAICJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2/c1-2-12-33(13-3-1)49-40-18-5-4-14-38(40)32-47-50(49)43-27-25-37(31-46(43)53(47)44-21-8-6-19-41(44)42-20-7-9-22-45(42)53)36-15-10-16-39(30-36)48-28-26-35-24-23-34-17-11-29-54-51(34)52(35)55-48/h1-28,32,36-37,41,44,52,54-55H,29-31H2.
What are the key properties of 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline?
9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline has a molecular weight of 706.93 g/mol, XLogP of 11.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(5-phenylspiro[1,2-dihydrobenzo[b]fluorene-11,9'-4a,9a-dihydrofluorene]-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,10,10a-tetrahydro-1,10-phenanthroline is sourced from PubChem (CID 170412101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).