14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C37H20Br4O — CID 154647072

IUPAC14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESBrc1cc(Br)cc(C2(c3cc(Br)cc(Br)c3)c3cc(-c4ccccc4)ccc3-c3c2ccc2oc4ccccc4c32)c1
InChIInChI=1S/C37H20Br4O/c38-25-15-23(16-26(39)19-25)37(24-17-27(40)20-28(41)18-24)31-12-13-34-36(30-8-4-5-9-33(30)42-34)35(31)29-11-10-22(14-32(29)37)21-6-2-1-3-7-21/h1-20H
InChIKeyIFXLESZNNDIHMP-UHFFFAOYSA-N
MW800.18 g/mol
LogP12.67
Rot. Bonds3

About 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 154647072) has the molecular formula C37H20Br4O and a molecular weight of 800.18 g/mol. Its IUPAC name is 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID154647072
Molecular FormulaC37H20Br4O
Molecular Weight800.18 g/mol
Exact Mass795.82
IUPAC Name14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESBrc1cc(Br)cc(C2(c3cc(Br)cc(Br)c3)c3cc(-c4ccccc4)ccc3-c3c2ccc2oc4ccccc4c32)c1
InChIInChI=1S/C37H20Br4O/c38-25-15-23(16-26(39)19-25)37(24-17-27(40)20-28(41)18-24)31-12-13-34-36(30-8-4-5-9-33(30)42-34)35(31)29-11-10-22(14-32(29)37)21-6-2-1-3-7-21/h1-20H
InChIKeyIFXLESZNNDIHMP-UHFFFAOYSA-N
XLogP12.67
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.18
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene with MolForge

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Related Compounds

14,14-bis[3-(9,9-dimethylfluoren-4-yl)phenyl]-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 164755378
7'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 122504195
9,9-bis(3,5-dibromophenyl)-2,5-diphenylfluorene
CID 164755471
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573663
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573670
7,7,9-triphenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzofuran-12-amine
CID 171401986
14,14-bis[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-9,18,20-trioxahexacyclo[11.10.0.02,10.03,8.015,23.017,21]tricosa-1(13),2(10),3,5,7,11,15,17(21),22-nonaene
CID 164755608
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-amine
CID 122504141
9,9-dimethyl-N-phenyl-N-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-2'-ylphenyl)fluoren-2-amine
CID 167118024
21,21-dimethyl-18-[4-(10-phenylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15(20),16,18,23-undecaene
CID 130211869
2-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 158811091
2-(6,9,9-triphenylfluoren-3-yl)dibenzofuran
CID 138474933

Frequently Asked Questions

What is the IUPAC name of 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 154647072) is 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Brc1cc(Br)cc(C2(c3cc(Br)cc(Br)c3)c3cc(-c4ccccc4)ccc3-c3c2ccc2oc4ccccc4c32)c1.
What is the InChIKey of 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is IFXLESZNNDIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20Br4O/c38-25-15-23(16-26(39)19-25)37(24-17-27(40)20-28(41)18-24)31-12-13-34-36(30-8-4-5-9-33(30)42-34)35(31)29-11-10-22(14-32(29)37)21-6-2-1-3-7-21/h1-20H.
What are the key properties of 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 800.18 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-bis(3,5-dibromophenyl)-17-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 154647072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).