CID 174343531

C45H29BN4O11 — CID 174343531

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c(O)c1-c1c(O)c(O)c2c3c(O)c(O)c(O)c(O)c3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3ccccc3)c2c1O
InChIInChI=1S/C45H29BN4O11/c46-29-25(33(52)39(58)41(60)37(29)56)28-32(51)30-26(34(53)36(28)55)27-31(38(57)42(61)40(59)35(27)54)50(30)24-17-16-22(18-23(24)19-10-4-1-5-11-19)45-48-43(20-12-6-2-7-13-20)47-44(49-45)21-14-8-3-9-15-21/h1-18,51-61H
InChIKeyAGQXRRVZSHUKDY-UHFFFAOYSA-N
MW812.56 g/mol
LogP6.86
Rot. Bonds6

About CID 174343531

CID 174343531 (PubChem CID 174343531) has the molecular formula C45H29BN4O11 and a molecular weight of 812.56 g/mol.

Molecular Properties

Compound NameCID 174343531
PubChem CID174343531
Molecular FormulaC45H29BN4O11
Molecular Weight812.56 g/mol
Exact Mass812.19
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c(O)c1-c1c(O)c(O)c2c3c(O)c(O)c(O)c(O)c3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3ccccc3)c2c1O
InChIInChI=1S/C45H29BN4O11/c46-29-25(33(52)39(58)41(60)37(29)56)28-32(51)30-26(34(53)36(28)55)27-31(38(57)42(61)40(59)35(27)54)50(30)24-17-16-22(18-23(24)19-10-4-1-5-11-19)45-48-43(20-12-6-2-7-13-20)47-44(49-45)21-14-8-3-9-15-21/h1-18,51-61H
InChIKeyAGQXRRVZSHUKDY-UHFFFAOYSA-N
XLogP6.86
TPSA266.13 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500812.56
LogP ≤ 56.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol
CID 174343726
9-[2-[4-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 139303288
CID 174289219
CID 174289219
CID 175626912
CID 175626912
CID 174101282
CID 174101282
CID 174102585
CID 174102585
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
9-[2-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 155636664
25-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azaheptacyclo[14.12.1.02,7.08,29.09,14.017,22.023,28]nonacosa-2,4,6,8(29),9,11,13,15,17,19,21,23(28),24,26-tetradecaene
CID 121386171
25-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azaheptacyclo[14.12.1.02,11.05,10.012,29.017,22.023,28]nonacosa-2(11),3,5,7,9,12(29),13,15,17,19,21,23(28),24,26-tetradecaene
CID 121386184
9-[2-[4-[4-carbazol-9-yl-6-[4-[2-carbazol-9-yl-5-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-phenylphenyl]carbazole
CID 139303352

Frequently Asked Questions

What is the IUPAC name of CID 174343531?
The IUPAC name of CID 174343531 (CID 174343531) is not available.
What is the SMILES notation for CID 174343531?
The canonical SMILES for CID 174343531 is [B]c1c(O)c(O)c(O)c(O)c1-c1c(O)c(O)c2c3c(O)c(O)c(O)c(O)c3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3ccccc3)c2c1O.
What is the InChIKey of CID 174343531?
The InChIKey is AGQXRRVZSHUKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29BN4O11/c46-29-25(33(52)39(58)41(60)37(29)56)28-32(51)30-26(34(53)36(28)55)27-31(38(57)42(61)40(59)35(27)54)50(30)24-17-16-22(18-23(24)19-10-4-1-5-11-19)45-48-43(20-12-6-2-7-13-20)47-44(49-45)21-14-8-3-9-15-21/h1-18,51-61H.
What are the key properties of CID 174343531?
CID 174343531 has a molecular weight of 812.56 g/mol, XLogP of 6.86, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174343531 is sourced from PubChem (CID 174343531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).