21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene

C37H32O — CID 59480312

IUPAC21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c(c3c(c4ccccc24)C=CC(c2ccccc2)(c2ccccc2)O3)C1(C)C
InChIInChI=1S/C37H32O/c1-35(2)31-22-14-13-21-30(31)32-28-20-12-11-19-27(28)29-23-24-37(25-15-7-5-8-16-25,26-17-9-6-10-18-26)38-34(29)33(32)36(35,3)4/h5-24H,1-4H3
InChIKeyKNNUOEAFHUDWNN-UHFFFAOYSA-N
MW492.66 g/mol
LogP9.43
Rot. Bonds2

About 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene

21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene (PubChem CID 59480312) has the molecular formula C37H32O and a molecular weight of 492.66 g/mol. Its IUPAC name is 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
PubChem CID59480312
Molecular FormulaC37H32O
Molecular Weight492.66 g/mol
Exact Mass492.25
IUPAC Name21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c(c3c(c4ccccc24)C=CC(c2ccccc2)(c2ccccc2)O3)C1(C)C
InChIInChI=1S/C37H32O/c1-35(2)31-22-14-13-21-30(31)32-28-20-12-11-19-27(28)29-23-24-37(25-15-7-5-8-16-25,26-17-9-6-10-18-26)38-34(29)33(32)36(35,3)4/h5-24H,1-4H3
InChIKeyKNNUOEAFHUDWNN-UHFFFAOYSA-N
XLogP9.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene with MolForge

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Related Compounds

1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 170585331
5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
CID 122674494
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083148
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]
CID 177083169
5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 168851688
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
5-(9,9-dimethylfluoren-2-yl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083225
1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
CID 58184620
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507
5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015518

Frequently Asked Questions

What is the IUPAC name of 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The IUPAC name of 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene (CID 59480312) is 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The canonical SMILES for 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene is CC1(C)c2ccccc2-c2c(c3c(c4ccccc24)C=CC(c2ccccc2)(c2ccccc2)O3)C1(C)C.
What is the InChIKey of 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
The InChIKey is KNNUOEAFHUDWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O/c1-35(2)31-22-14-13-21-30(31)32-28-20-12-11-19-27(28)29-23-24-37(25-15-7-5-8-16-25,26-17-9-6-10-18-26)38-34(29)33(32)36(35,3)4/h5-24H,1-4H3.
What are the key properties of 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene?
21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene has a molecular weight of 492.66 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 59480312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).