CID 89119170

C23H16B2O2 — CID 89119170

IUPAC—
SMILES[B]c1ccc2c3c(ccc2c1)OCCCOc1ccc2cc([B])ccc2c1-3
InChIInChI=1S/C23H16B2O2/c24-16-4-6-18-14(12-16)2-8-20-22(18)23-19-7-5-17(25)13-15(19)3-9-21(23)27-11-1-10-26-20/h2-9,12-13H,1,10-11H2
InChIKeyJVELJLNHRKYXGB-UHFFFAOYSA-N
MW346.00 g/mol
LogP3.41
Rot. Bonds

About CID 89119170

CID 89119170 (PubChem CID 89119170) has the molecular formula C23H16B2O2 and a molecular weight of 346.00 g/mol.

Molecular Properties

Compound NameCID 89119170
PubChem CID89119170
Molecular FormulaC23H16B2O2
Molecular Weight346.00 g/mol
Exact Mass346.13
IUPAC Name—
SMILES[B]c1ccc2c3c(ccc2c1)OCCCOc1ccc2cc([B])ccc2c1-3
InChIInChI=1S/C23H16B2O2/c24-16-4-6-18-14(12-16)2-8-20-22(18)23-19-7-5-17(25)13-15(19)3-9-21(23)27-11-1-10-26-20/h2-9,12-13H,1,10-11H2
InChIKeyJVELJLNHRKYXGB-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.00
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
10-iodo-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene
CID 170897008
3-[22-(phosphanylmethyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaen-6-yl]prop-2-ynylphosphane
CID 70940260
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
10-[4-[2-[5-(12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-10-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 102129334
1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone
CID 156516594
12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
CID 134943456
6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
CID 102160077
18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
CID 101126933
ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene
CID 145398962
2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 167433276
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401

Frequently Asked Questions

What is the IUPAC name of CID 89119170?
The IUPAC name of CID 89119170 (CID 89119170) is not available.
What is the SMILES notation for CID 89119170?
The canonical SMILES for CID 89119170 is [B]c1ccc2c3c(ccc2c1)OCCCOc1ccc2cc([B])ccc2c1-3.
What is the InChIKey of CID 89119170?
The InChIKey is JVELJLNHRKYXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16B2O2/c24-16-4-6-18-14(12-16)2-8-20-22(18)23-19-7-5-17(25)13-15(19)3-9-21(23)27-11-1-10-26-20/h2-9,12-13H,1,10-11H2.
What are the key properties of CID 89119170?
CID 89119170 has a molecular weight of 346.00 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89119170 is sourced from PubChem (CID 89119170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).