2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C42H30O — CID 146578778

IUPAC2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)cc3)cc21
InChIInChI=1S/C42H30O/c1-42(2)35-14-8-7-13-33(35)34-22-19-30(25-36(34)42)26-15-17-29(18-16-26)39-40-31-11-5-3-9-27(31)20-23-37(40)43-38-24-21-28-10-4-6-12-32(28)41(38)39/h3-25,39H,1-2H3
InChIKeyRTEQABUSTOPXLT-UHFFFAOYSA-N
MW550.70 g/mol
LogP11.25
Rot. Bonds2

About 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 146578778) has the molecular formula C42H30O and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID146578778
Molecular FormulaC42H30O
Molecular Weight550.70 g/mol
Exact Mass550.23
IUPAC Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)cc3)cc21
InChIInChI=1S/C42H30O/c1-42(2)35-14-8-7-13-33(35)34-22-19-30(25-36(34)42)26-15-17-29(18-16-26)39-40-31-11-5-3-9-27(31)20-23-37(40)43-38-24-21-28-10-4-6-12-32(28)41(38)39/h3-25,39H,1-2H3
InChIKeyRTEQABUSTOPXLT-UHFFFAOYSA-N
XLogP11.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

10-(9,9-dimethylfluoren-2-yl)-18-naphthalen-2-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 139373027
10-(9,9-dimethylfluoren-2-yl)-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2,4,6,8(13),9,11,16,18,20,22-undecaene
CID 122629643
2-(9,9-dimethylfluoren-2-yl)-7-[7-[7-[7-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 123392580
2-(9,9-dimethylfluoren-2-yl)-7-[9,9-dimethyl-7-[4-(4-naphthalen-2-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 123709509
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)dibenzo-p-dioxin
CID 134166054
N-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-naphthalen-2-ylaniline
CID 90365703
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 58151561
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
2-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethyl-7-[4-(4-naphthalen-2-ylphenyl)phenyl]fluorene
CID 123907813

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 146578778) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is CC1(C)c2ccccc2-c2ccc(-c3ccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is RTEQABUSTOPXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O/c1-42(2)35-14-8-7-13-33(35)34-22-19-30(25-36(34)42)26-15-17-29(18-16-26)39-40-31-11-5-3-9-27(31)20-23-37(40)43-38-24-21-28-10-4-6-12-32(28)41(38)39/h3-25,39H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 550.70 g/mol, XLogP of 11.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 146578778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).