CID 145440494

C68H55B10ClN2 — CID 145440494

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cnc(-c3ccc(-c4cc(C(C)(C)C)ccc4C4CC(c5ccccc5Cl)CC(c5ccc(C(C)(C)C)cc5-c5ccc(-c6cc(C)c(-c7c([B])c([B])c([B])c([B])c7[B])cn6)cc5)C4)cc3)cc2C)c([B])c1[B]
InChIInChI=1S/C68H55B10ClN2/c1-34-25-53(80-32-50(34)55-57(69)61(73)65(77)62(74)58(55)70)38-17-13-36(14-18-38)48-30-43(67(3,4)5)21-23-45(48)40-27-41(29-42(28-40)47-11-9-10-12-52(47)79)46-24-22-44(68(6,7)8)31-49(46)37-15-19-39(20-16-37)54-26-35(2)51(33-81-54)56-59(71)63(75)66(78)64(76)60(56)72/h9-26,30-33,40-42H,27-29H2,1-8H3
InChIKeyRVIANDBTKGPSCE-UHFFFAOYSA-N
MW1043.77 g/mol
LogP7.12
Rot. Bonds9

About CID 145440494

CID 145440494 (PubChem CID 145440494) has the molecular formula C68H55B10ClN2 and a molecular weight of 1043.77 g/mol.

Molecular Properties

Compound NameCID 145440494
PubChem CID145440494
Molecular FormulaC68H55B10ClN2
Molecular Weight1043.77 g/mol
Exact Mass1044.50
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cnc(-c3ccc(-c4cc(C(C)(C)C)ccc4C4CC(c5ccccc5Cl)CC(c5ccc(C(C)(C)C)cc5-c5ccc(-c6cc(C)c(-c7c([B])c([B])c([B])c([B])c7[B])cn6)cc5)C4)cc3)cc2C)c([B])c1[B]
InChIInChI=1S/C68H55B10ClN2/c1-34-25-53(80-32-50(34)55-57(69)61(73)65(77)62(74)58(55)70)38-17-13-36(14-18-38)48-30-43(67(3,4)5)21-23-45(48)40-27-41(29-42(28-40)47-11-9-10-12-52(47)79)46-24-22-44(68(6,7)8)31-49(46)37-15-19-39(20-16-37)54-26-35(2)51(33-81-54)56-59(71)63(75)66(78)64(76)60(56)72/h9-26,30-33,40-42H,27-29H2,1-8H3
InChIKeyRVIANDBTKGPSCE-UHFFFAOYSA-N
XLogP7.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.77
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 145440494 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 145440494?
The IUPAC name of CID 145440494 (CID 145440494) is not available.
What is the SMILES notation for CID 145440494?
The canonical SMILES for CID 145440494 is [B]c1c([B])c([B])c(-c2cnc(-c3ccc(-c4cc(C(C)(C)C)ccc4C4CC(c5ccccc5Cl)CC(c5ccc(C(C)(C)C)cc5-c5ccc(-c6cc(C)c(-c7c([B])c([B])c([B])c([B])c7[B])cn6)cc5)C4)cc3)cc2C)c([B])c1[B].
What is the InChIKey of CID 145440494?
The InChIKey is RVIANDBTKGPSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55B10ClN2/c1-34-25-53(80-32-50(34)55-57(69)61(73)65(77)62(74)58(55)70)38-17-13-36(14-18-38)48-30-43(67(3,4)5)21-23-45(48)40-27-41(29-42(28-40)47-11-9-10-12-52(47)79)46-24-22-44(68(6,7)8)31-49(46)37-15-19-39(20-16-37)54-26-35(2)51(33-81-54)56-59(71)63(75)66(78)64(76)60(56)72/h9-26,30-33,40-42H,27-29H2,1-8H3.
What are the key properties of CID 145440494?
CID 145440494 has a molecular weight of 1043.77 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145440494 is sourced from PubChem (CID 145440494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).