CID 158369340

C40H30B2Y2 — CID 158369340

IUPAC—
SMILESC[B]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.C[B]c1ccc2c(c1)Cc1ccccc1-2.[Y].[Y]
InChIInChI=1S/C26H18B.C14H12B.2Y/c1-27-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26;1-15-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)14;;/h2-16H,1H3;2-7,9H,8H2,1H3;;
InChIKeyGEIDRVFUBRJMJP-UHFFFAOYSA-N
MW710.12 g/mol
LogP8.04
Rot. Bonds2

About CID 158369340

CID 158369340 (PubChem CID 158369340) has the molecular formula C40H30B2Y2 and a molecular weight of 710.12 g/mol.

Molecular Properties

Compound NameCID 158369340
PubChem CID158369340
Molecular FormulaC40H30B2Y2
Molecular Weight710.12 g/mol
Exact Mass710.07
IUPAC Name—
SMILESC[B]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.C[B]c1ccc2c(c1)Cc1ccccc1-2.[Y].[Y]
InChIInChI=1S/C26H18B.C14H12B.2Y/c1-27-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26;1-15-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)14;;/h2-16H,1H3;2-7,9H,8H2,1H3;;
InChIKeyGEIDRVFUBRJMJP-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.12
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;spiro[9H-anthracene-10,9'-fluorene]
CID 90717340
9H-fluoren-2-yl(9,9'-spirobi[fluorene]-2-yl)methanone
CID 146631569
tris(6,12-dihydroindeno[1,2-b]fluorene);ethane;phenanthrene;bis(9,9'-spirobi[fluorene])
CID 161230311
bis(6,12-dihydroindeno[1,2-b]fluorene);ethane;bis(9H-fluorene);phenanthrene;bis(9,9'-spirobi[fluorene])
CID 161124439
2,7-dimethyl-9,9-diphenylfluorene;3,6-dimethyl-9H-fluorene;2',7'-dimethyl-9,9'-spirobi[fluorene]
CID 157309373
4,5-dimethyl-9H-fluorene;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];3,6-dimethyl-9,9'-spirobi[fluorene];ethane
CID 161481336
CID 145082492
CID 145082492
10,10'-spirobi[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene]
CID 139186267
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
ethene;9H-fluorene
CID 159544077

Frequently Asked Questions

What is the IUPAC name of CID 158369340?
The IUPAC name of CID 158369340 (CID 158369340) is not available.
What is the SMILES notation for CID 158369340?
The canonical SMILES for CID 158369340 is C[B]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.C[B]c1ccc2c(c1)Cc1ccccc1-2.[Y].[Y].
What is the InChIKey of CID 158369340?
The InChIKey is GEIDRVFUBRJMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18B.C14H12B.2Y/c1-27-17-14-15-21-20-10-4-7-13-24(20)26(25(21)16-17)22-11-5-2-8-18(22)19-9-3-6-12-23(19)26;1-15-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)14;;/h2-16H,1H3;2-7,9H,8H2,1H3;;.
What are the key properties of CID 158369340?
CID 158369340 has a molecular weight of 710.12 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158369340 is sourced from PubChem (CID 158369340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).