CID 174034947

C50B30O — CID 174034947

IUPAC—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c([B])c6c([B])c([B])c([B])c([B])c6c([B])c5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c([B])c1-c1c([B])c([B])c2c(c1[B])c([B])c([B])c1c([B])c([B])c([B])c([B])c12
InChIInChI=1S/C50B30O/c51-19-12-8(9-13(31(63)30(12)62)35(67)44(76)43(75)27(9)59)21(53)32(64)14(19)16-33(65)28(60)11(29(61)34(16)66)2-5-3(22(54)39(71)41(73)24(5)56)1(4-6(2)25(57)42(74)40(72)23(4)55)7-10-18-20(52)15-17(37(69)46(78)45(77)36(15)68)38(70)50(18)81-49(10)48(80)47(79)26(7)58
InChIKeyZWZIVSQWULZHJA-UHFFFAOYSA-N
MW940.91 g/mol
LogP-21.83
Rot. Bonds3

About CID 174034947

CID 174034947 (PubChem CID 174034947) has the molecular formula C50B30O and a molecular weight of 940.91 g/mol.

Molecular Properties

Compound NameCID 174034947
PubChem CID174034947
Molecular FormulaC50B30O
Molecular Weight940.91 g/mol
Exact Mass946.27
IUPAC Name—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c([B])c6c([B])c([B])c([B])c([B])c6c([B])c5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c([B])c1-c1c([B])c([B])c2c(c1[B])c([B])c([B])c1c([B])c([B])c([B])c([B])c12
InChIInChI=1S/C50B30O/c51-19-12-8(9-13(31(63)30(12)62)35(67)44(76)43(75)27(9)59)21(53)32(64)14(19)16-33(65)28(60)11(29(61)34(16)66)2-5-3(22(54)39(71)41(73)24(5)56)1(4-6(2)25(57)42(74)40(72)23(4)55)7-10-18-20(52)15-17(37(69)46(78)45(77)36(15)68)38(70)50(18)81-49(10)48(80)47(79)26(7)58
InChIKeyZWZIVSQWULZHJA-UHFFFAOYSA-N
XLogP-21.83
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500940.91
LogP ≤ 5-21.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 174034947?
The IUPAC name of CID 174034947 (CID 174034947) is not available.
What is the SMILES notation for CID 174034947?
The canonical SMILES for CID 174034947 is [B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c([B])c6c([B])c([B])c([B])c([B])c6c([B])c5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c([B])c1-c1c([B])c([B])c2c(c1[B])c([B])c([B])c1c([B])c([B])c([B])c([B])c12.
What is the InChIKey of CID 174034947?
The InChIKey is ZWZIVSQWULZHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50B30O/c51-19-12-8(9-13(31(63)30(12)62)35(67)44(76)43(75)27(9)59)21(53)32(64)14(19)16-33(65)28(60)11(29(61)34(16)66)2-5-3(22(54)39(71)41(73)24(5)56)1(4-6(2)25(57)42(74)40(72)23(4)55)7-10-18-20(52)15-17(37(69)46(78)45(77)36(15)68)38(70)50(18)81-49(10)48(80)47(79)26(7)58.
What are the key properties of CID 174034947?
CID 174034947 has a molecular weight of 940.91 g/mol, XLogP of -21.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174034947 is sourced from PubChem (CID 174034947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).