CID 174045542

C45H18B10N4O — CID 174045542

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C45H18B10N4O/c46-33-31(34(47)38(51)41(54)37(33)50)44-56-43(57-45(58-44)32-35(48)39(52)42(55)40(53)36(32)49)21-14-16-24-29(18-21)60-28-12-6-11-26(30(24)28)59-25-10-5-4-9-22(25)23-15-13-20(17-27(23)59)19-7-2-1-3-8-19/h1-18H
InChIKeyWLAMBRQWYUPFIB-UHFFFAOYSA-N
MW738.79 g/mol
LogP-0.53
Rot. Bonds5

About CID 174045542

CID 174045542 (PubChem CID 174045542) has the molecular formula C45H18B10N4O and a molecular weight of 738.79 g/mol.

Molecular Properties

Compound NameCID 174045542
PubChem CID174045542
Molecular FormulaC45H18B10N4O
Molecular Weight738.79 g/mol
Exact Mass740.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C45H18B10N4O/c46-33-31(34(47)38(51)41(54)37(33)50)44-56-43(57-45(58-44)32-35(48)39(52)42(55)40(53)36(32)49)21-14-16-24-29(18-21)60-28-12-6-11-26(30(24)28)59-25-10-5-4-9-22(25)23-15-13-20(17-27(23)59)19-7-2-1-3-8-19/h1-18H
InChIKeyWLAMBRQWYUPFIB-UHFFFAOYSA-N
XLogP-0.53
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.79
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174045503
CID 174045503
2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-1-yl)carbazole
CID 170080487
CID 174101635
CID 174101635
CID 174072424
CID 174072424
9-(7-phenyldibenzofuran-1-yl)-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080580
9-dibenzofuran-1-yl-6-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155087247
9-[3-phenyl-7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 166495709
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenylcarbazole
CID 146335876
CID 174072136
CID 174072136
2-phenyl-9-[4-phenyl-6-[3-(7-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 167292938
9-[7-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]carbazole
CID 170370315
3-(9-phenylcarbazol-3-yl)-9-(7-phenyldibenzofuran-1-yl)carbazole
CID 168850152

Frequently Asked Questions

What is the IUPAC name of CID 174045542?
The IUPAC name of CID 174045542 (CID 174045542) is not available.
What is the SMILES notation for CID 174045542?
The canonical SMILES for CID 174045542 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)c([B])c1[B].
What is the InChIKey of CID 174045542?
The InChIKey is WLAMBRQWYUPFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B10N4O/c46-33-31(34(47)38(51)41(54)37(33)50)44-56-43(57-45(58-44)32-35(48)39(52)42(55)40(53)36(32)49)21-14-16-24-29(18-21)60-28-12-6-11-26(30(24)28)59-25-10-5-4-9-22(25)23-15-13-20(17-27(23)59)19-7-2-1-3-8-19/h1-18H.
What are the key properties of CID 174045542?
CID 174045542 has a molecular weight of 738.79 g/mol, XLogP of -0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045542 is sourced from PubChem (CID 174045542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).