2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine

C49H33NO — CID 126612077

IUPAC2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine
SMILESC1=CCC(c2ccc3c(c2)N(c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)c2cc(-c4ccccc4)ccc2O3)C=C1
InChIInChI=1S/C49H33NO/c1-3-13-32(14-4-1)34-23-27-47-45(29-34)50(46-30-35(24-28-48(46)51-47)33-15-5-2-6-16-33)36-25-26-40-39-19-9-12-22-43(39)49(44(40)31-36)41-20-10-7-17-37(41)38-18-8-11-21-42(38)49/h1-15,17-31,33H,16H2
InChIKeyCZOJCJMFUBFISF-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.87
Rot. Bonds3

About 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine

2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine (PubChem CID 126612077) has the molecular formula C49H33NO and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine
PubChem CID126612077
Molecular FormulaC49H33NO
Molecular Weight651.81 g/mol
Exact Mass651.26
IUPAC Name2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine
SMILESC1=CCC(c2ccc3c(c2)N(c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)c2cc(-c4ccccc4)ccc2O3)C=C1
InChIInChI=1S/C49H33NO/c1-3-13-32(14-4-1)34-23-27-47-45(29-34)50(46-30-35(24-28-48(46)51-47)33-15-5-2-6-16-33)36-25-26-40-39-19-9-12-22-43(39)49(44(40)31-36)41-20-10-7-17-37(41)38-18-8-11-21-42(38)49/h1-15,17-31,33H,16H2
InChIKeyCZOJCJMFUBFISF-UHFFFAOYSA-N
XLogP12.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 123388319
4-cyclohexa-2,4-dien-1-yl-2-phenyl-6-(2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylphenyl)pyridine
CID 153357773
2-cyclohexa-2,4-dien-1-yl-5-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 123766277
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 174255529
2-cyclohexa-1,5-dien-1-yl-N-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]aniline
CID 142480920
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;9,9-dimethyl-10-(9,9'-spirobi[fluorene]-2-yl)acridine;9,9-dimethyl-10-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]acridine;10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine
CID 159284639
N-[9-(5-cyclohexa-2,4-dien-1-yl-2-phenylphenyl)-9-phenylfluoren-2-yl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 154957217
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
N-(4-cyclohexa-2,4-dien-1-yl-2-phenylphenyl)-N-(3-phenanthren-2-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 153471126
5-phenyl-10-(4-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylphenyl)phenazine
CID 129308793
CID 146495452
CID 146495452
10-[4-[2-[4-(3'-phenylspiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]phenoxazine
CID 146321805

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine (CID 126612077) is 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine is C1=CCC(c2ccc3c(c2)N(c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)c2cc(-c4ccccc4)ccc2O3)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine?
The InChIKey is CZOJCJMFUBFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NO/c1-3-13-32(14-4-1)34-23-27-47-45(29-34)50(46-30-35(24-28-48(46)51-47)33-15-5-2-6-16-33)36-25-26-40-39-19-9-12-22-43(39)49(44(40)31-36)41-20-10-7-17-37(41)38-18-8-11-21-42(38)49/h1-15,17-31,33H,16H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine?
2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine has a molecular weight of 651.81 g/mol, XLogP of 12.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-8-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)phenoxazine is sourced from PubChem (CID 126612077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).