CID 163530143

C40H49B2Y-2 — CID 163530143

IUPAC—
SMILESCC.CC.CC.[B][B]C.[Y].[c-]1cc2ccccc2cc1C1(c2[c-]c3c(cc2)Cc2ccccc2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H28.3C2H6.CH3B2.Y/c1-2-6-24-19-27(11-9-23(24)5-1)33(29-14-21-13-22(16-29)17-30(33)15-21)28-12-10-26-18-25-7-3-4-8-31(25)32(26)20-28;3*1-2;1-3-2;/h1-10,12,19,21-22,29-30H,13-18H2;3*1-2H3;1H3;/q-2;;;;;
InChIKeyHNHNCRHLBLBPCD-UHFFFAOYSA-N
MW640.36 g/mol
LogP10.65
Rot. Bonds2

About CID 163530143

CID 163530143 (PubChem CID 163530143) has the molecular formula C40H49B2Y-2 and a molecular weight of 640.36 g/mol.

Molecular Properties

Compound NameCID 163530143
PubChem CID163530143
Molecular FormulaC40H49B2Y-2
Molecular Weight640.36 g/mol
Exact Mass640.31
IUPAC Name—
SMILESCC.CC.CC.[B][B]C.[Y].[c-]1cc2ccccc2cc1C1(c2[c-]c3c(cc2)Cc2ccccc2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H28.3C2H6.CH3B2.Y/c1-2-6-24-19-27(11-9-23(24)5-1)33(29-14-21-13-22(16-29)17-30(33)15-21)28-12-10-26-18-25-7-3-4-8-31(25)32(26)20-28;3*1-2;1-3-2;/h1-10,12,19,21-22,29-30H,13-18H2;3*1-2H3;1H3;/q-2;;;;;
InChIKeyHNHNCRHLBLBPCD-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.36
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 163766399
4-[2-(9H-fluoren-4-yl)-2-adamantyl]-9H-fluorene
CID 163498832
1-(2-naphthalen-2-yl-2-adamantyl)-9H-fluorene
CID 163601006
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567514
2-(1H-naphthalen-1-id-2-yl)-3,9-dihydrofluoren-3-ide;3-(1H-naphthalen-1-id-2-yl)-2,9-dihydrofluoren-2-ide;3-(2H-naphthalen-2-id-1-yl)-2,9-dihydrofluoren-2-ide;3-(2H-naphthalen-2-id-1-yl)-4,9-dihydrofluoren-4-ide;3-(3H-naphthalen-3-id-2-yl)-2,9-dihydrofluoren-2-ide;3-(3H-naphthalen-3-id-2-yl)-4,9-dihydrofluoren-4-ide;dodecakis(yttrium)
CID 159399417
3-methyl-1,10-dihydroanthracen-1-id-9-one;rubidium(1+)
CID 58923366
N-(9H-fluoren-3-yl)-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-amine
CID 155399670
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
ethane;9H-fluorene;11-methyl-11-[4-[4-(11-methylbenzo[b]fluoren-11-yl)phenoxy]phenyl]benzo[b]fluorene
CID 158914020
2-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-2-N',9-N'-dinaphthalen-2-ylspiro[adamantane-2,12'-benzo[b]thioxanthene]-2',9'-diamine
CID 162698437
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

Frequently Asked Questions

What is the IUPAC name of CID 163530143?
The IUPAC name of CID 163530143 (CID 163530143) is not available.
What is the SMILES notation for CID 163530143?
The canonical SMILES for CID 163530143 is CC.CC.CC.[B][B]C.[Y].[c-]1cc2ccccc2cc1C1(c2[c-]c3c(cc2)Cc2ccccc2-3)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 163530143?
The InChIKey is HNHNCRHLBLBPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28.3C2H6.CH3B2.Y/c1-2-6-24-19-27(11-9-23(24)5-1)33(29-14-21-13-22(16-29)17-30(33)15-21)28-12-10-26-18-25-7-3-4-8-31(25)32(26)20-28;3*1-2;1-3-2;/h1-10,12,19,21-22,29-30H,13-18H2;3*1-2H3;1H3;/q-2;;;;;.
What are the key properties of CID 163530143?
CID 163530143 has a molecular weight of 640.36 g/mol, XLogP of 10.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163530143 is sourced from PubChem (CID 163530143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).