CID 174028701

C50B30O — CID 174028701

IUPAC—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c6c([B])c([B])c([B])c([B])c6c([B])c([B])c5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c(-c2c([B])c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c([B])c4c23)c1[B]
InChIInChI=1S/C50B30O/c51-19-12(30(62)38(70)32(64)14(19)9-3-10-15(33(65)44(76)43(75)26(10)58)28(60)27(59)13(3)31(63)37(69)25(9)57)2-6-4(20(52)39(71)41(73)22(6)54)1(5-7(2)23(55)42(74)40(72)21(5)53)8-11-17-35(67)29(61)16-18(36(68)46(78)45(77)34(16)66)49(17)81-50(11)48(80)47(79)24(8)56
InChIKeyGEBGTLSKWVETKU-UHFFFAOYSA-N
MW940.91 g/mol
LogP-21.83
Rot. Bonds3

About CID 174028701

CID 174028701 (PubChem CID 174028701) has the molecular formula C50B30O and a molecular weight of 940.91 g/mol.

Molecular Properties

Compound NameCID 174028701
PubChem CID174028701
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])c4oc5c6c([B])c([B])c([B])c([B])c6c([B])c([B])c5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c(-c2c([B])c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c([B])c4c23)c1[B]
InChIInChI=1S/C50B30O/c51-19-12(30(62)38(70)32(64)14(19)9-3-10-15(33(65)44(76)43(75)26(10)58)28(60)27(59)13(3)31(63)37(69)25(9)57)2-6-4(20(52)39(71)41(73)22(6)54)1(5-7(2)23(55)42(74)40(72)21(5)53)8-11-17-35(67)29(61)16-18(36(68)46(78)45(77)34(16)66)49(17)81-50(11)48(80)47(79)24(8)56
InChIKeyGEBGTLSKWVETKU-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'}

Analyze CID 174028701 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 174028701?
The IUPAC name of CID 174028701 (CID 174028701) is not available.
What is the SMILES notation for CID 174028701?
The canonical SMILES for CID 174028701 is [B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c([B])c4oc5c6c([B])c([B])c([B])c([B])c6c([B])c([B])c5c34)c3c([B])c([B])c([B])c([B])c23)c([B])c(-c2c([B])c([B])c([B])c3c([B])c([B])c4c([B])c([B])c([B])c([B])c4c23)c1[B].
What is the InChIKey of CID 174028701?
The InChIKey is GEBGTLSKWVETKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50B30O/c51-19-12(30(62)38(70)32(64)14(19)9-3-10-15(33(65)44(76)43(75)26(10)58)28(60)27(59)13(3)31(63)37(69)25(9)57)2-6-4(20(52)39(71)41(73)22(6)54)1(5-7(2)23(55)42(74)40(72)21(5)53)8-11-17-35(67)29(61)16-18(36(68)46(78)45(77)34(16)66)49(17)81-50(11)48(80)47(79)24(8)56.
What are the key properties of CID 174028701?
CID 174028701 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 174028701 is sourced from PubChem (CID 174028701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).