CID 174045503

C45H14B14N4O — CID 174045503

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3c([B])c([B])c([B])c(-c4c([B])c([B])c([B])c([B])c4[B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C45H14B14N4O/c46-29-25(26-31(48)37(54)41(58)38(55)32(26)49)30(47)36(53)33(50)27(29)44-60-43(61-45(62-44)28-34(51)39(56)42(59)40(57)35(28)52)15-12-13-18-23(14-15)64-22-11-5-10-21(24(18)22)63-19-8-3-1-6-16(19)17-7-2-4-9-20(17)63/h1-14H
InChIKeyCRKREMDMPQNUBR-UHFFFAOYSA-N
MW778.00 g/mol
LogP-5.35
Rot. Bonds5

About CID 174045503

CID 174045503 (PubChem CID 174045503) has the molecular formula C45H14B14N4O and a molecular weight of 778.00 g/mol.

Molecular Properties

Compound NameCID 174045503
PubChem CID174045503
Molecular FormulaC45H14B14N4O
Molecular Weight778.00 g/mol
Exact Mass780.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3c([B])c([B])c([B])c(-c4c([B])c([B])c([B])c([B])c4[B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C45H14B14N4O/c46-29-25(26-31(48)37(54)41(58)38(55)32(26)49)30(47)36(53)33(50)27(29)44-60-43(61-45(62-44)28-34(51)39(56)42(59)40(57)35(28)52)15-12-13-18-23(14-15)64-22-11-5-10-21(24(18)22)63-19-8-3-1-6-16(19)17-7-2-4-9-20(17)63/h1-14H
InChIKeyCRKREMDMPQNUBR-UHFFFAOYSA-N
XLogP-5.35
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.00
LogP ≤ 5-5.35
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 174045542
CID 174045542
2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-1-yl)carbazole
CID 170080487
9-(7-phenyldibenzofuran-1-yl)-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080580
CID 174101635
CID 174101635
CID 174072424
CID 174072424
9-[7-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]carbazole
CID 170370315
9-[3-phenyl-7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 166495709
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzofuran-1-yl]carbazole
CID 169011472
11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole
CID 165165805
CID 174072136
CID 174072136
9-dibenzofuran-1-yl-6-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155087247
14-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 165165802

Frequently Asked Questions

What is the IUPAC name of CID 174045503?
The IUPAC name of CID 174045503 (CID 174045503) is not available.
What is the SMILES notation for CID 174045503?
The canonical SMILES for CID 174045503 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6ccccc65)c34)nc(-c3c([B])c([B])c([B])c(-c4c([B])c([B])c([B])c([B])c4[B])c3[B])n2)c([B])c1[B].
What is the InChIKey of CID 174045503?
The InChIKey is CRKREMDMPQNUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H14B14N4O/c46-29-25(26-31(48)37(54)41(58)38(55)32(26)49)30(47)36(53)33(50)27(29)44-60-43(61-45(62-44)28-34(51)39(56)42(59)40(57)35(28)52)15-12-13-18-23(14-15)64-22-11-5-10-21(24(18)22)63-19-8-3-1-6-16(19)17-7-2-4-9-20(17)63/h1-14H.
What are the key properties of CID 174045503?
CID 174045503 has a molecular weight of 778.00 g/mol, XLogP of -5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045503 is sourced from PubChem (CID 174045503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).