CID 140918548

C57H33N5O — CID 140918548

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccc(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)cc3-c3cc4c(cc32)oc2ccccc24)c2ccccc21
InChIInChI=1S/C57H33N5O/c1-4-14-43-37(11-1)38-12-2-5-15-44(38)56(43)46-16-6-8-18-48(46)57(49-19-9-7-17-47(49)56)45-22-21-36(31-40(45)41-32-42-39-13-3-10-20-51(39)63-52(42)33-50(41)57)55-61-53(34-23-27-58-28-24-34)60-54(62-55)35-25-29-59-30-26-35/h1-33H
InChIKeyNCIMGOMBKHALFP-UHFFFAOYSA-N
MW803.92 g/mol
LogP12.60
Rot. Bonds3

About CID 140918548

CID 140918548 (PubChem CID 140918548) has the molecular formula C57H33N5O and a molecular weight of 803.92 g/mol.

Molecular Properties

Compound NameCID 140918548
PubChem CID140918548
Molecular FormulaC57H33N5O
Molecular Weight803.92 g/mol
Exact Mass803.27
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccc(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)cc3-c3cc4c(cc32)oc2ccccc24)c2ccccc21
InChIInChI=1S/C57H33N5O/c1-4-14-43-37(11-1)38-12-2-5-15-44(38)56(43)46-16-6-8-18-48(46)57(49-19-9-7-17-47(49)56)45-22-21-36(31-40(45)41-32-42-39-13-3-10-20-51(39)63-52(42)33-50(41)57)55-61-53(34-23-27-58-28-24-34)60-54(62-55)35-25-29-59-30-26-35/h1-33H
InChIKeyNCIMGOMBKHALFP-UHFFFAOYSA-N
XLogP12.60
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287979
2-dibenzofuran-3-yl-4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazine
CID 148861286
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzofuran-7,9'-xanthene]-10-yl-1,3,5-triazine
CID 156559668
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzofuran-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573455
3'-dibenzofuran-3-ylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483755
CID 129023365
CID 129023365
CID 129023009
CID 129023009
2-dibenzofuran-3-yl-4-(9,9-diphenylfluoren-3-yl)-6-phenyl-1,3,5-triazine
CID 146648582
2-(4-naphthalen-1-ylphenyl)-4-pyridin-4-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261119
4-phenyl-2-(4-pyridin-3-ylphenyl)-6-spiro[fluoreno[2,3-b][1]benzofuran-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573547
2,4-dipyridin-4-yl-6-spiro[fluorene-9,14'-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 130267940
2-dibenzofuran-2-yl-4-dibenzofuran-4-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazine
CID 153288086

Frequently Asked Questions

What is the IUPAC name of CID 140918548?
The IUPAC name of CID 140918548 (CID 140918548) is not available.
What is the SMILES notation for CID 140918548?
The canonical SMILES for CID 140918548 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccc(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)cc3-c3cc4c(cc32)oc2ccccc24)c2ccccc21.
What is the InChIKey of CID 140918548?
The InChIKey is NCIMGOMBKHALFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5O/c1-4-14-43-37(11-1)38-12-2-5-15-44(38)56(43)46-16-6-8-18-48(46)57(49-19-9-7-17-47(49)56)45-22-21-36(31-40(45)41-32-42-39-13-3-10-20-51(39)63-52(42)33-50(41)57)55-61-53(34-23-27-58-28-24-34)60-54(62-55)35-25-29-59-30-26-35/h1-33H.
What are the key properties of CID 140918548?
CID 140918548 has a molecular weight of 803.92 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140918548 is sourced from PubChem (CID 140918548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).