CID 174139230

C51H40B2O12 — CID 174139230

IUPAC—
SMILES[B]c1c(O)c(O)c(-c2ccc3cc4oc5ccc(/C(=C6\C=CC=CC6)c6ccccc6C(C)(C)C(=C)/C(O)=C(O)\C(O)=C(\O)Cc6c(O)cc(O)c([B])c6O)cc5c4cc3c2)c(O)c1O
InChIInChI=1S/C51H40B2O12/c1-23(43(57)50(64)45(59)36(56)21-32-34(54)22-35(55)41(52)44(32)58)51(2,3)33-12-8-7-11-29(33)39(24-9-5-4-6-10-24)27-15-16-37-30(18-27)31-19-28-17-26(14-13-25(28)20-38(31)65-37)40-46(60)48(62)42(53)49(63)47(40)61/h4-9,11-20,22,54-64H,1,10,21H2,2-3H3/b39-24-,45-36-,50-43-
InChIKeyAJRFXUORPIBJSK-NHMGELMHSA-N
MW866.49 g/mol
LogP8.98
Rot. Bonds9

About CID 174139230

CID 174139230 (PubChem CID 174139230) has the molecular formula C51H40B2O12 and a molecular weight of 866.49 g/mol.

Molecular Properties

Compound NameCID 174139230
PubChem CID174139230
Molecular FormulaC51H40B2O12
Molecular Weight866.49 g/mol
Exact Mass866.27
IUPAC Name—
SMILES[B]c1c(O)c(O)c(-c2ccc3cc4oc5ccc(/C(=C6\C=CC=CC6)c6ccccc6C(C)(C)C(=C)/C(O)=C(O)\C(O)=C(\O)Cc6c(O)cc(O)c([B])c6O)cc5c4cc3c2)c(O)c1O
InChIInChI=1S/C51H40B2O12/c1-23(43(57)50(64)45(59)36(56)21-32-34(54)22-35(55)41(52)44(32)58)51(2,3)33-12-8-7-11-29(33)39(24-9-5-4-6-10-24)27-15-16-37-30(18-27)31-19-28-17-26(14-13-25(28)20-38(31)65-37)40-46(60)48(62)42(53)49(63)47(40)61/h4-9,11-20,22,54-64H,1,10,21H2,2-3H3/b39-24-,45-36-,50-43-
InChIKeyAJRFXUORPIBJSK-NHMGELMHSA-N
XLogP8.98
TPSA235.67 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.49
LogP ≤ 58.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze CID 174139230 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol
CID 170278920
2-phenyl-9-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 146606986
3-[10-[4-[(1Z,2Z)-1-cyclohexa-2,4-dien-1-ylidenepenta-2,4-dienyl]phenyl]-1,2-dihydroanthracen-9-yl]dibenzofuran
CID 155199860
7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 130188835
7-tert-butyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 118153211
2,4-dinaphthalen-1-yl-6-naphtho[3,2-b][1]benzofuran-8-yl-1,3,5-triazine
CID 155474090
CID 170723482
CID 170723482
2-dibenzofuran-2-yl-4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazine
CID 158181891
2-prop-1-en-2-yldibenzofuran
CID 142504770
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-naphtho[3,2-b][1]benzofuran-8-yl-6-phenyl-1,3,5-triazine
CID 154614265
2-(7-naphthalen-2-ylnaphthalen-2-yl)-4-naphtho[3,2-b][1]benzofuran-8-yl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174208962
2-(1,2,3,4,5,6,7,8-octamethyl-10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 167687087

Frequently Asked Questions

What is the IUPAC name of CID 174139230?
The IUPAC name of CID 174139230 (CID 174139230) is not available.
What is the SMILES notation for CID 174139230?
The canonical SMILES for CID 174139230 is [B]c1c(O)c(O)c(-c2ccc3cc4oc5ccc(/C(=C6\C=CC=CC6)c6ccccc6C(C)(C)C(=C)/C(O)=C(O)\C(O)=C(\O)Cc6c(O)cc(O)c([B])c6O)cc5c4cc3c2)c(O)c1O.
What is the InChIKey of CID 174139230?
The InChIKey is AJRFXUORPIBJSK-NHMGELMHSA-N. The full InChI is InChI=1S/C51H40B2O12/c1-23(43(57)50(64)45(59)36(56)21-32-34(54)22-35(55)41(52)44(32)58)51(2,3)33-12-8-7-11-29(33)39(24-9-5-4-6-10-24)27-15-16-37-30(18-27)31-19-28-17-26(14-13-25(28)20-38(31)65-37)40-46(60)48(62)42(53)49(63)47(40)61/h4-9,11-20,22,54-64H,1,10,21H2,2-3H3/b39-24-,45-36-,50-43-.
What are the key properties of CID 174139230?
CID 174139230 has a molecular weight of 866.49 g/mol, XLogP of 8.98, 9 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174139230 is sourced from PubChem (CID 174139230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).