CID 174139082

C44H31BO9 — CID 174139082

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c(O)c1-c1ccc(-c2c3c(c(-c4ccc5oc6c7c(O)c(C)c(C)c(O)c7c(O)c(O)c6c5c4)c4ccccc24)C=CCC3)cc1
InChIInChI=1S/C44H31BO9/c1-18-19(2)37(47)34-33(36(18)46)40(50)39(49)32-27-17-22(15-16-28(27)54-44(32)34)30-25-9-5-3-7-23(25)29(24-8-4-6-10-26(24)30)20-11-13-21(14-12-20)31-35(45)41(51)43(53)42(52)38(31)48/h3,5-7,9-17,46-53H,4,8H2,1-2H3
InChIKeyZLUOMHQYKKFPFH-UHFFFAOYSA-N
MW714.54 g/mol
LogP8.91
Rot. Bonds3

About CID 174139082

CID 174139082 (PubChem CID 174139082) has the molecular formula C44H31BO9 and a molecular weight of 714.54 g/mol.

Molecular Properties

Compound NameCID 174139082
PubChem CID174139082
Molecular FormulaC44H31BO9
Molecular Weight714.54 g/mol
Exact Mass714.21
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c(O)c1-c1ccc(-c2c3c(c(-c4ccc5oc6c7c(O)c(C)c(C)c(O)c7c(O)c(O)c6c5c4)c4ccccc24)C=CCC3)cc1
InChIInChI=1S/C44H31BO9/c1-18-19(2)37(47)34-33(36(18)46)40(50)39(49)32-27-17-22(15-16-28(27)54-44(32)34)30-25-9-5-3-7-23(25)29(24-8-4-6-10-26(24)30)20-11-13-21(14-12-20)31-35(45)41(51)43(53)42(52)38(31)48/h3,5-7,9-17,46-53H,4,8H2,1-2H3
InChIKeyZLUOMHQYKKFPFH-UHFFFAOYSA-N
XLogP8.91
TPSA174.98 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.54
LogP ≤ 58.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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

10-[6-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-ol
CID 163725515
7-[10-(2-phenylphenyl)-3,4-dihydroanthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 144583429
1-methyl-7-(10-phenyl-1,2-dihydroanthracen-9-yl)-2-[(Z)-prop-1-enyl]dibenzofuran
CID 170225073
10-methyl-9-(4-methylphenyl)-1,2-dihydroanthracene
CID 143123986
CID 174140034
CID 174140034
5-(10-phenyl-1,2-dihydroanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 174288134
8-[10-[3-[(Z)-1-(2-methylphenyl)prop-1-enyl]phenyl]-1,2-dihydroanthracen-9-yl]-3,4-dihydrodibenzofuran
CID 168993879
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
CID 174011841
CID 174011841
2-[10-(4-phenylnaphthalen-1-yl)-1,2-dihydroanthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 174167803
2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran
CID 146668989

Frequently Asked Questions

What is the IUPAC name of CID 174139082?
The IUPAC name of CID 174139082 (CID 174139082) is not available.
What is the SMILES notation for CID 174139082?
The canonical SMILES for CID 174139082 is [B]c1c(O)c(O)c(O)c(O)c1-c1ccc(-c2c3c(c(-c4ccc5oc6c7c(O)c(C)c(C)c(O)c7c(O)c(O)c6c5c4)c4ccccc24)C=CCC3)cc1.
What is the InChIKey of CID 174139082?
The InChIKey is ZLUOMHQYKKFPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31BO9/c1-18-19(2)37(47)34-33(36(18)46)40(50)39(49)32-27-17-22(15-16-28(27)54-44(32)34)30-25-9-5-3-7-23(25)29(24-8-4-6-10-26(24)30)20-11-13-21(14-12-20)31-35(45)41(51)43(53)42(52)38(31)48/h3,5-7,9-17,46-53H,4,8H2,1-2H3.
What are the key properties of CID 174139082?
CID 174139082 has a molecular weight of 714.54 g/mol, XLogP of 8.91, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174139082 is sourced from PubChem (CID 174139082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).