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

C45H27NO2 — CID 135229425

IUPAC10-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
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2c(c1)C1(c3ccccc3-2)c2ccc3ccccc3c2Oc2c1ccc1ccccc21
InChIInChI=1S/C45H27NO2/c1-3-13-31-28(11-1)21-25-36-43(31)48-44-32-14-4-2-12-29(32)22-26-37(44)45(36)35-16-6-5-15-33(35)34-24-23-30(27-38(34)45)46-39-17-7-9-19-41(39)47-42-20-10-8-18-40(42)46/h1-27H
InChIKeyMWTYUECKJKYOCQ-UHFFFAOYSA-N
MW613.72 g/mol
LogP12.04
Rot. Bonds1

About 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

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 (PubChem CID 135229425) has the molecular formula C45H27NO2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID135229425
Molecular FormulaC45H27NO2
Molecular Weight613.72 g/mol
Exact Mass613.20
IUPAC Name10-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
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2c(c1)C1(c3ccccc3-2)c2ccc3ccccc3c2Oc2c1ccc1ccccc21
InChIInChI=1S/C45H27NO2/c1-3-13-31-28(11-1)21-25-36-43(31)48-44-32-14-4-2-12-29(32)22-26-37(44)45(36)35-16-6-5-15-33(35)34-24-23-30(27-38(34)45)46-39-17-7-9-19-41(39)47-42-20-10-8-18-40(42)46/h1-27H
InChIKeyMWTYUECKJKYOCQ-UHFFFAOYSA-N
XLogP12.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

CID 146495452
CID 146495452
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
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
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
14-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130262419
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
9-(11,11-diphenylbenzo[b]fluoren-2-yl)spiro[benzo[c]xanthene-7,9'-fluorene]
CID 170027656
10-[1'-[(Z)-4,4-dimethylpent-1-enyl]-2'-ethenylspiro[fluorene-9,3'-indene]-5'-yl]phenoxazine
CID 138493657
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
N-(2-phenylphenyl)-N-(2-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'-ylphenyl)naphthalen-1-amine
CID 138568533
N-naphthalen-2-yl-N-(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]-2'-amine
CID 135229633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(c1)C1(c3ccccc3-2)c2ccc3ccccc3c2Oc2c1ccc1ccccc21.
What is the InChIKey of 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?
The InChIKey is MWTYUECKJKYOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO2/c1-3-13-31-28(11-1)21-25-36-43(31)48-44-32-14-4-2-12-29(32)22-26-37(44)45(36)35-16-6-5-15-33(35)34-24-23-30(27-38(34)45)46-39-17-7-9-19-41(39)47-42-20-10-8-18-40(42)46/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 613.72 g/mol, XLogP of 12.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).