CID 174075050

C60B36 — CID 174075050

IUPAC—
SMILES[B]c1c([B])c(-c2c([B])c(-c3c([B])c([B])c(-c4c([B])c([B])c5c([B])c([B])c6c([B])c([B])c([B])c7c([B])c([B])c4c5c67)c([B])c3[B])c([B])c(-c3c([B])c([B])c([B])c4c([B])c([B])c([B])c([B])c34)c2[B])c([B])c(-c2c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c5c([B])c([B])c2c3c45)c1[B]
InChIInChI=1S/C60B36/c61-25-17(9-10-20(52(88)55(91)33(9)69)53(89)60(96)59(95)34(10)70)26(62)22(24-45(81)43(79)19(44(80)46(24)82)8-6-2-4-14(38(74)30(6)66)48(84)57(93)50(86)16(4)42(78)40(76)12(2)36(72)32(8)68)28(64)21(25)23-27(63)18(51(87)58(94)54(23)90)7-5-1-3-13(37(73)29(5)65)47(83)56(92)49(85)15(3)41(77)39(75)11(1)35(71)31(7)67
InChIKeyZOKCPSNOGZOHLN-UHFFFAOYSA-N
MW1109.89 g/mol
LogP-26.45
Rot. Bonds5

About CID 174075050

CID 174075050 (PubChem CID 174075050) has the molecular formula C60B36 and a molecular weight of 1109.89 g/mol.

Molecular Properties

Compound NameCID 174075050
PubChem CID174075050
Molecular FormulaC60B36
Molecular Weight1109.89 g/mol
Exact Mass1116.33
IUPAC Name—
SMILES[B]c1c([B])c(-c2c([B])c(-c3c([B])c([B])c(-c4c([B])c([B])c5c([B])c([B])c6c([B])c([B])c([B])c7c([B])c([B])c4c5c67)c([B])c3[B])c([B])c(-c3c([B])c([B])c([B])c4c([B])c([B])c([B])c([B])c34)c2[B])c([B])c(-c2c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c5c([B])c([B])c2c3c45)c1[B]
InChIInChI=1S/C60B36/c61-25-17(9-10-20(52(88)55(91)33(9)69)53(89)60(96)59(95)34(10)70)26(62)22(24-45(81)43(79)19(44(80)46(24)82)8-6-2-4-14(38(74)30(6)66)48(84)57(93)50(86)16(4)42(78)40(76)12(2)36(72)32(8)68)28(64)21(25)23-27(63)18(51(87)58(94)54(23)90)7-5-1-3-13(37(73)29(5)65)47(83)56(92)49(85)15(3)41(77)39(75)11(1)35(71)31(7)67
InChIKeyZOKCPSNOGZOHLN-UHFFFAOYSA-N
XLogP-26.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms96
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001109.89
LogP ≤ 5-26.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174075050?
The IUPAC name of CID 174075050 (CID 174075050) is not available.
What is the SMILES notation for CID 174075050?
The canonical SMILES for CID 174075050 is [B]c1c([B])c(-c2c([B])c(-c3c([B])c([B])c(-c4c([B])c([B])c5c([B])c([B])c6c([B])c([B])c([B])c7c([B])c([B])c4c5c67)c([B])c3[B])c([B])c(-c3c([B])c([B])c([B])c4c([B])c([B])c([B])c([B])c34)c2[B])c([B])c(-c2c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c5c([B])c([B])c2c3c45)c1[B].
What is the InChIKey of CID 174075050?
The InChIKey is ZOKCPSNOGZOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60B36/c61-25-17(9-10-20(52(88)55(91)33(9)69)53(89)60(96)59(95)34(10)70)26(62)22(24-45(81)43(79)19(44(80)46(24)82)8-6-2-4-14(38(74)30(6)66)48(84)57(93)50(86)16(4)42(78)40(76)12(2)36(72)32(8)68)28(64)21(25)23-27(63)18(51(87)58(94)54(23)90)7-5-1-3-13(37(73)29(5)65)47(83)56(92)49(85)15(3)41(77)39(75)11(1)35(71)31(7)67.
What are the key properties of CID 174075050?
CID 174075050 has a molecular weight of 1109.89 g/mol, XLogP of -26.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075050 is sourced from PubChem (CID 174075050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).