11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine

C46H29NO2 — CID 145292093

IUPAC11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine
SMILESC1=CCC2=C(C=C1)Oc1ccccc1N2c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21
InChIInChI=1S/C46H29NO2/c1-2-18-40-42(20-3-1)48-43-21-11-10-19-41(43)47(40)31-24-27-37-35(28-31)34-16-8-9-17-36(34)46(37)38-25-22-29-12-4-6-14-32(29)44(38)49-45-33-15-7-5-13-30(33)23-26-39(45)46/h1-17,19-28H,18H2
InChIKeyRANSHZNQIJNVCX-UHFFFAOYSA-N
MW627.74 g/mol
LogP11.72
Rot. Bonds1

About 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine

11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine (PubChem CID 145292093) has the molecular formula C46H29NO2 and a molecular weight of 627.74 g/mol. Its IUPAC name is 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine.

Molecular Properties

Compound Name11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine
PubChem CID145292093
Molecular FormulaC46H29NO2
Molecular Weight627.74 g/mol
Exact Mass627.22
IUPAC Name11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine
SMILESC1=CCC2=C(C=C1)Oc1ccccc1N2c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21
InChIInChI=1S/C46H29NO2/c1-2-18-40-42(20-3-1)48-43-21-11-10-19-41(43)47(40)31-24-27-37-35(28-31)34-16-8-9-17-36(34)46(37)38-25-22-29-12-4-6-14-32(29)44(38)49-45-33-15-7-5-13-30(33)23-26-39(45)46/h1-17,19-28H,18H2
InChIKeyRANSHZNQIJNVCX-UHFFFAOYSA-N
XLogP11.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine with MolForge

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Related Compounds

10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenoxazine
CID 135229425
spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 126729461
CID 146495452
CID 146495452
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170034318
5-phenyl-10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenazine
CID 135229831
10-(4-methylspiro[3,4-dihydrofluorene-9,9'-fluorene]-3'-yl)phenoxazine
CID 123828238
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-amine
CID 135229787
N,N-bis(4-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-amine
CID 140918835
7-(9,9-dimethylfluoren-3-yl)-10-(9,9-diphenylfluoren-3-yl)benzo[c]phenoxazine
CID 155791237
10-[6-(1,2-dihydrophenoxazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]phenoxazine
CID 89111126
9-(11,11-diphenylbenzo[b]fluoren-2-yl)spiro[benzo[c]xanthene-7,9'-fluorene]
CID 170027656
N-dibenzofuran-3-yl-N-(9,9'-spirobi[fluorene]-3-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-amine
CID 135229431

Frequently Asked Questions

What is the IUPAC name of 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine?
The IUPAC name of 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine (CID 145292093) is 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine.
What is the SMILES notation for 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine?
The canonical SMILES for 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine is C1=CCC2=C(C=C1)Oc1ccccc1N2c1ccc2c(c1)-c1ccccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21.
What is the InChIKey of 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine?
The InChIKey is RANSHZNQIJNVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO2/c1-2-18-40-42(20-3-1)48-43-21-11-10-19-41(43)47(40)31-24-27-37-35(28-31)34-16-8-9-17-36(34)46(37)38-25-22-29-12-4-6-14-32(29)44(38)49-45-33-15-7-5-13-30(33)23-26-39(45)46/h1-17,19-28H,18H2.
What are the key properties of 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine?
11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine has a molecular weight of 627.74 g/mol, XLogP of 11.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl-10H-cyclohepta[b][1,4]benzoxazine is sourced from PubChem (CID 145292093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).