CID 89197009

C32H40B2N2O2 — CID 89197009

IUPAC—
SMILES[B]c1ccc2c(c1)N(CC(CC)CCCC)C(=O)/C2=C1/C(=O)N(CC(CC)CCCC)c2cc([B])ccc21
InChIInChI=1S/C32H40B2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29+
InChIKeyLAIIGFODHJUHBZ-QVIHXGFCSA-N
MW506.31 g/mol
LogP5.31
Rot. Bonds12

About CID 89197009

CID 89197009 (PubChem CID 89197009) has the molecular formula C32H40B2N2O2 and a molecular weight of 506.31 g/mol.

Molecular Properties

Compound NameCID 89197009
PubChem CID89197009
Molecular FormulaC32H40B2N2O2
Molecular Weight506.31 g/mol
Exact Mass506.33
IUPAC Name—
SMILES[B]c1ccc2c(c1)N(CC(CC)CCCC)C(=O)/C2=C1/C(=O)N(CC(CC)CCCC)c2cc([B])ccc21
InChIInChI=1S/C32H40B2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29+
InChIKeyLAIIGFODHJUHBZ-QVIHXGFCSA-N
XLogP5.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591
(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 176730904
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 90153625
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 102101155
(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 102341320
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
CID 140963245

Frequently Asked Questions

What is the IUPAC name of CID 89197009?
The IUPAC name of CID 89197009 (CID 89197009) is not available.
What is the SMILES notation for CID 89197009?
The canonical SMILES for CID 89197009 is [B]c1ccc2c(c1)N(CC(CC)CCCC)C(=O)/C2=C1/C(=O)N(CC(CC)CCCC)c2cc([B])ccc21.
What is the InChIKey of CID 89197009?
The InChIKey is LAIIGFODHJUHBZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H40B2N2O2/c1-5-9-11-21(7-3)19-35-27-17-23(33)13-15-25(27)29(31(35)37)30-26-16-14-24(34)18-28(26)36(32(30)38)20-22(8-4)12-10-6-2/h13-18,21-22H,5-12,19-20H2,1-4H3/b30-29+.
What are the key properties of CID 89197009?
CID 89197009 has a molecular weight of 506.31 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89197009 is sourced from PubChem (CID 89197009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).