CID 174140034

C42H24BO14 — CID 174140034

IUPAC—
SMILESOc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc4oc5c6c(O)c(O)c(O)c7c6c(c(O)c5c4c3)-c3c(O)c(O)c(O)c(O)c3[B]7)c3ccccc23)c(O)c1O
InChIInChI=1S/C42H24BO14/c44-29-21-17-11-12(19-13-5-1-3-7-15(13)20(16-8-4-2-6-14(16)19)25-31(46)38(53)41(56)39(54)32(25)47)9-10-18(17)57-42(21)26-22-23(29)24-28(35(50)40(55)37(52)30(24)45)43-27(22)34(49)36(51)33(26)48/h1-11,44-56H
InChIKeyCYHFZSDOIUNEFD-UHFFFAOYSA-N
MW763.45 g/mol
LogP6.19
Rot. Bonds2

About CID 174140034

CID 174140034 (PubChem CID 174140034) has the molecular formula C42H24BO14 and a molecular weight of 763.45 g/mol.

Molecular Properties

Compound NameCID 174140034
PubChem CID174140034
Molecular FormulaC42H24BO14
Molecular Weight763.45 g/mol
Exact Mass763.13
IUPAC Name—
SMILESOc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc4oc5c6c(O)c(O)c(O)c7c6c(c(O)c5c4c3)-c3c(O)c(O)c(O)c(O)c3[B]7)c3ccccc23)c(O)c1O
InChIInChI=1S/C42H24BO14/c44-29-21-17-11-12(19-13-5-1-3-7-15(13)20(16-8-4-2-6-14(16)19)25-31(46)38(53)41(56)39(54)32(25)47)9-10-18(17)57-42(21)26-22-23(29)24-28(35(50)40(55)37(52)30(24)45)43-27(22)34(49)36(51)33(26)48/h1-11,44-56H
InChIKeyCYHFZSDOIUNEFD-UHFFFAOYSA-N
XLogP6.19
TPSA276.13 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500763.45
LogP ≤ 56.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[8-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]dibenzofuran-2-yl]benzene-1,2,3,4,5-pentol
CID 160775990
6-[8-[10-[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran-5-yl]benzene-1,2,3,4,5-pentol
CID 170281254
6-[10-(6-naphthalen-1-yldibenzofuran-2-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163666775
8-anthracen-9-yldibenzofuran-1,2,3,4,6,7,9-heptol
CID 142377573
8-(2,3,4,5,6-pentahydroxyphenyl)-3-[10-(2,3,5,6-tetrahydroxy-4-phenylphenyl)anthracen-9-yl]dibenzofuran-1,2,4,6,7,9-hexol
CID 163429697
7-[10-(2,3,6-trihydroxy-4,5-diphenylphenyl)anthracen-9-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
CID 161266318
16-[10-[10-(20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaen-16-yl)anthracen-9-yl]anthracen-9-yl]-20-oxahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene
CID 154595896
6-[10-(1-dibenzofuran-2-yldibenzofuran-4-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 146650073
1-anthracen-9-yldibenzofuran-2,3,4-triol
CID 142377523
6-(10-phenanthren-3-ylanthracen-9-yl)benzene-1,2,3,4,5-pentol
CID 155392957
9-naphtho[2,1-b][1]benzofuran-10-yl-10-[2,3,5,6-tetrahydroxy-4-(2,3,4,5-tetrahydroxy-6-triphenylen-2-ylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
CID 174275556
CID 174139082
CID 174139082

Frequently Asked Questions

What is the IUPAC name of CID 174140034?
The IUPAC name of CID 174140034 (CID 174140034) is not available.
What is the SMILES notation for CID 174140034?
The canonical SMILES for CID 174140034 is Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc4oc5c6c(O)c(O)c(O)c7c6c(c(O)c5c4c3)-c3c(O)c(O)c(O)c(O)c3[B]7)c3ccccc23)c(O)c1O.
What is the InChIKey of CID 174140034?
The InChIKey is CYHFZSDOIUNEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24BO14/c44-29-21-17-11-12(19-13-5-1-3-7-15(13)20(16-8-4-2-6-14(16)19)25-31(46)38(53)41(56)39(54)32(25)47)9-10-18(17)57-42(21)26-22-23(29)24-28(35(50)40(55)37(52)30(24)45)43-27(22)34(49)36(51)33(26)48/h1-11,44-56H.
What are the key properties of CID 174140034?
CID 174140034 has a molecular weight of 763.45 g/mol, XLogP of 6.19, 2 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174140034 is sourced from PubChem (CID 174140034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).