CID 174083981

C58H54B5N5O — CID 174083981

IUPAC—
SMILES[B]/C=C\C=C(/C=C)c1nc(/C([B]C)=C/C=C\C=C)nc(C(=C/[B]C)/C=C(\C)n2c([B]C)c(/C=C\C=C)c(/C=C(\[B]C)c3ccc4c(c3)C(C)(C)c3ccc5nc(-c6ccccc6)oc5c3-4)c2C=C)n1
InChIInChI=1S/C58H54B5N5O/c1-12-16-19-27-47(61-9)56-66-54(38(14-3)25-22-32-59)65-55(67-56)41(36-60-8)33-37(5)68-50(15-4)44(42(26-17-13-2)53(68)63-11)35-48(62-10)40-28-29-43-46(34-40)58(6,7)45-30-31-49-52(51(43)45)69-57(64-49)39-23-20-18-21-24-39/h12-36H,1-4H2,5-11H3/b19-16-,26-17-,32-22-,37-33+,38-25+,41-36+,47-27-,48-35-
InChIKeyLFPXNYXIRBSEOR-IYYBXCLUSA-N
MW891.16 g/mol
LogP13.00
Rot. Bonds19

About CID 174083981

CID 174083981 (PubChem CID 174083981) has the molecular formula C58H54B5N5O and a molecular weight of 891.16 g/mol.

Molecular Properties

Compound NameCID 174083981
PubChem CID174083981
Molecular FormulaC58H54B5N5O
Molecular Weight891.16 g/mol
Exact Mass891.48
IUPAC Name—
SMILES[B]/C=C\C=C(/C=C)c1nc(/C([B]C)=C/C=C\C=C)nc(C(=C/[B]C)/C=C(\C)n2c([B]C)c(/C=C\C=C)c(/C=C(\[B]C)c3ccc4c(c3)C(C)(C)c3ccc5nc(-c6ccccc6)oc5c3-4)c2C=C)n1
InChIInChI=1S/C58H54B5N5O/c1-12-16-19-27-47(61-9)56-66-54(38(14-3)25-22-32-59)65-55(67-56)41(36-60-8)33-37(5)68-50(15-4)44(42(26-17-13-2)53(68)63-11)35-48(62-10)40-28-29-43-46(34-40)58(6,7)45-30-31-49-52(51(43)45)69-57(64-49)39-23-20-18-21-24-39/h12-36H,1-4H2,5-11H3/b19-16-,26-17-,32-22-,37-33+,38-25+,41-36+,47-27-,48-35-
InChIKeyLFPXNYXIRBSEOR-IYYBXCLUSA-N
XLogP13.00
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.16
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-6,6-bis(trideuteriomethyl)indeno[2,1-g][1,3]benzoxazole
CID 168832486
CID 174084398
CID 174084398
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-5-phenyl-4-oxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647034
8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-6,6-dimethyl-2-phenylindeno[2,1-g][1,3]benzoxazole
CID 168832454
CID 174085345
CID 174085345
9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764192
CID 174084470
CID 174084470
9-[4-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764324
3-[(1Z)-buta-1,3-dienyl]-2,6,6-trimethyl-N,N-bis(4-phenylphenyl)indeno[2,1-g][1]benzofuran-8-amine
CID 87689648
N-[(1E)-2-[9,9-dimethyl-7-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)fluoren-2-yl]buta-1,3-dienyl]ethanimine
CID 155066058
10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 147893575
10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole
CID 144788535

Frequently Asked Questions

What is the IUPAC name of CID 174083981?
The IUPAC name of CID 174083981 (CID 174083981) is not available.
What is the SMILES notation for CID 174083981?
The canonical SMILES for CID 174083981 is [B]/C=C\C=C(/C=C)c1nc(/C([B]C)=C/C=C\C=C)nc(C(=C/[B]C)/C=C(\C)n2c([B]C)c(/C=C\C=C)c(/C=C(\[B]C)c3ccc4c(c3)C(C)(C)c3ccc5nc(-c6ccccc6)oc5c3-4)c2C=C)n1.
What is the InChIKey of CID 174083981?
The InChIKey is LFPXNYXIRBSEOR-IYYBXCLUSA-N. The full InChI is InChI=1S/C58H54B5N5O/c1-12-16-19-27-47(61-9)56-66-54(38(14-3)25-22-32-59)65-55(67-56)41(36-60-8)33-37(5)68-50(15-4)44(42(26-17-13-2)53(68)63-11)35-48(62-10)40-28-29-43-46(34-40)58(6,7)45-30-31-49-52(51(43)45)69-57(64-49)39-23-20-18-21-24-39/h12-36H,1-4H2,5-11H3/b19-16-,26-17-,32-22-,37-33+,38-25+,41-36+,47-27-,48-35-.
What are the key properties of CID 174083981?
CID 174083981 has a molecular weight of 891.16 g/mol, XLogP of 13.00, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174083981 is sourced from PubChem (CID 174083981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).