1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one

C45H26N2O2 — CID 169048540

IUPAC1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one
SMILESO=c1c2c(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cccc2oc2nc3ccccc3n12
InChIInChI=1S/C45H26N2O2/c48-43-42-30(16-10-22-41(42)49-44-46-39-20-7-8-21-40(39)47(43)44)29-12-9-11-27(25-29)28-23-24-34-33-15-3-6-19-37(33)45(38(34)26-28)35-17-4-1-13-31(35)32-14-2-5-18-36(32)45/h1-26H
InChIKeyOCFLREUDNKVZLQ-UHFFFAOYSA-N
MW626.72 g/mol
LogP10.27
Rot. Bonds2

About 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one

1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one (PubChem CID 169048540) has the molecular formula C45H26N2O2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one.

Molecular Properties

Compound Name1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one
PubChem CID169048540
Molecular FormulaC45H26N2O2
Molecular Weight626.72 g/mol
Exact Mass626.20
IUPAC Name1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one
SMILESO=c1c2c(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cccc2oc2nc3ccccc3n12
InChIInChI=1S/C45H26N2O2/c48-43-42-30(16-10-22-41(42)49-44-46-39-20-7-8-21-40(39)47(43)44)29-12-9-11-27(25-29)28-23-24-34-33-15-3-6-19-37(33)45(38(34)26-28)35-17-4-1-13-31(35)32-14-2-5-18-36(32)45/h1-26H
InChIKeyOCFLREUDNKVZLQ-UHFFFAOYSA-N
XLogP10.27
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5-[4-[4-[4-[4-[3-[4-[4-[4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]phenyl]phenyl]quinoxalin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole;2-phenyl-5-[7'-[4-[3-[4-[7'-(5-phenyl-1,3,4-oxadiazol-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]quinoxalin-2-yl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-1,3,4-oxadiazole
CID 159048422
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
CID 171051318
2-dibenzofuran-1-yl-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146649061
11-[3-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 155205149
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783635
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
9-[4-carbazol-9-yl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742543
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
2-(2,6-diphenyl-3-pyridinyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 156528656
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one?
The IUPAC name of 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one (CID 169048540) is 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one.
What is the SMILES notation for 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one?
The canonical SMILES for 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one is O=c1c2c(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cccc2oc2nc3ccccc3n12.
What is the InChIKey of 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one?
The InChIKey is OCFLREUDNKVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O2/c48-43-42-30(16-10-22-41(42)49-44-46-39-20-7-8-21-40(39)47(43)44)29-12-9-11-27(25-29)28-23-24-34-33-15-3-6-19-37(33)45(38(34)26-28)35-17-4-1-13-31(35)32-14-2-5-18-36(32)45/h1-26H.
What are the key properties of 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one?
1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one has a molecular weight of 626.72 g/mol, XLogP of 10.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazin-12-one is sourced from PubChem (CID 169048540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).