CID 129023639

C65H39N3O — CID 129023639

IUPAC—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C4(c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc64)c4ccc6oc7ccccc7c6c4-5)c3)n2)cc1
InChIInChI=1S/C65H39N3O/c1-3-19-40(20-4-1)61-66-62(41-21-5-2-6-22-41)68-63(67-61)43-24-17-23-42(39-43)44-28-18-29-48-58-55(37-38-57-59(58)47-27-9-16-36-56(47)69-57)65(60(44)48)53-34-14-12-32-51(53)64(52-33-13-15-35-54(52)65)49-30-10-7-25-45(49)46-26-8-11-31-50(46)64/h1-39H
InChIKeyZCXJOTPFBNXBSD-UHFFFAOYSA-N
MW878.05 g/mol
LogP15.48
Rot. Bonds4

About CID 129023639

CID 129023639 (PubChem CID 129023639) has the molecular formula C65H39N3O and a molecular weight of 878.05 g/mol.

Molecular Properties

Compound NameCID 129023639
PubChem CID129023639
Molecular FormulaC65H39N3O
Molecular Weight878.05 g/mol
Exact Mass877.31
IUPAC Name—
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C4(c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc64)c4ccc6oc7ccccc7c6c4-5)c3)n2)cc1
InChIInChI=1S/C65H39N3O/c1-3-19-40(20-4-1)61-66-62(41-21-5-2-6-22-41)68-63(67-61)43-24-17-23-42(39-43)44-28-18-29-48-58-55(37-38-57-59(58)47-27-9-16-36-56(47)69-57)65(60(44)48)53-34-14-12-32-51(53)64(52-33-13-15-35-54(52)65)49-30-10-7-25-45(49)46-26-8-11-31-50(46)64/h1-39H
InChIKeyZCXJOTPFBNXBSD-UHFFFAOYSA-N
XLogP15.48
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.05
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130233207
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648601
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]-1,3,5-triazine
CID 153284122
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
2,4-diphenyl-6-[8-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734786
2-dibenzofuran-1-yl-4-phenyl-6-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]-1,3,5-triazine
CID 146649021
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-14,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 147749545
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002404
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584248
2-dibenzofuran-1-yl-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146649061
2-[3-[1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163603081

Frequently Asked Questions

What is the IUPAC name of CID 129023639?
The IUPAC name of CID 129023639 (CID 129023639) is not available.
What is the SMILES notation for CID 129023639?
The canonical SMILES for CID 129023639 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C4(c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc64)c4ccc6oc7ccccc7c6c4-5)c3)n2)cc1.
What is the InChIKey of CID 129023639?
The InChIKey is ZCXJOTPFBNXBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3O/c1-3-19-40(20-4-1)61-66-62(41-21-5-2-6-22-41)68-63(67-61)43-24-17-23-42(39-43)44-28-18-29-48-58-55(37-38-57-59(58)47-27-9-16-36-56(47)69-57)65(60(44)48)53-34-14-12-32-51(53)64(52-33-13-15-35-54(52)65)49-30-10-7-25-45(49)46-26-8-11-31-50(46)64/h1-39H.
What are the key properties of CID 129023639?
CID 129023639 has a molecular weight of 878.05 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023639 is sourced from PubChem (CID 129023639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).