CID 174015380

C76H86BN2S2 — CID 174015380

IUPAC—
SMILESCc1cc2c(cc1N1C3=C([B]c4c1cc1ccccc1c4-c1c(Nc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc4c1sc1cc5c(cc14)C(C)(C)CCC5(C)C)c1cc4c(cc1SC3)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C76H86BN2S2/c1-43-34-51-55(74(12,13)31-28-70(51,4)5)39-59(43)79-60-35-44-20-18-19-21-46(44)64(67(60)77-66-49-38-54-56(40-62(49)80-42-61(66)79)75(14,15)32-30-73(54,10)11)65-58(78-45-22-24-50-52(36-45)71(6,7)27-26-69(50,2)3)25-23-47-48-37-53-57(41-63(48)81-68(47)65)76(16,17)33-29-72(53,8)9/h18-25,34-41,78H,26-33,42H2,1-17H3
InChIKeyAOGXLTXBYKCYOS-UHFFFAOYSA-N
MW1102.48 g/mol
LogP21.28
Rot. Bonds4

About CID 174015380

CID 174015380 (PubChem CID 174015380) has the molecular formula C76H86BN2S2 and a molecular weight of 1102.48 g/mol.

Molecular Properties

Compound NameCID 174015380
PubChem CID174015380
Molecular FormulaC76H86BN2S2
Molecular Weight1102.48 g/mol
Exact Mass1101.63
IUPAC Name—
SMILESCc1cc2c(cc1N1C3=C([B]c4c1cc1ccccc1c4-c1c(Nc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc4c1sc1cc5c(cc14)C(C)(C)CCC5(C)C)c1cc4c(cc1SC3)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C76H86BN2S2/c1-43-34-51-55(74(12,13)31-28-70(51,4)5)39-59(43)79-60-35-44-20-18-19-21-46(44)64(67(60)77-66-49-38-54-56(40-62(49)80-42-61(66)79)75(14,15)32-30-73(54,10)11)65-58(78-45-22-24-50-52(36-45)71(6,7)27-26-69(50,2)3)25-23-47-48-37-53-57(41-63(48)81-68(47)65)76(16,17)33-29-72(53,8)9/h18-25,34-41,78H,26-33,42H2,1-17H3
InChIKeyAOGXLTXBYKCYOS-UHFFFAOYSA-N
XLogP21.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.48
LogP ≤ 521.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174015380 with MolForge

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

Launch Full Analysis

Related Compounds

CID 174015478
CID 174015478
CID 174017078
CID 174017078
CID 174014912
CID 174014912
CID 174152046
CID 174152046
CID 174015783
CID 174015783
CID 174015734
CID 174015734
CID 174018023
CID 174018023
CID 174077741
CID 174077741
CID 174017395
CID 174017395
CID 174016334
CID 174016334
CID 174018047
CID 174018047
CID 174018042
CID 174018042

Frequently Asked Questions

What is the IUPAC name of CID 174015380?
The IUPAC name of CID 174015380 (CID 174015380) is not available.
What is the SMILES notation for CID 174015380?
The canonical SMILES for CID 174015380 is Cc1cc2c(cc1N1C3=C([B]c4c1cc1ccccc1c4-c1c(Nc4ccc5c(c4)C(C)(C)CCC5(C)C)ccc4c1sc1cc5c(cc14)C(C)(C)CCC5(C)C)c1cc4c(cc1SC3)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174015380?
The InChIKey is AOGXLTXBYKCYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86BN2S2/c1-43-34-51-55(74(12,13)31-28-70(51,4)5)39-59(43)79-60-35-44-20-18-19-21-46(44)64(67(60)77-66-49-38-54-56(40-62(49)80-42-61(66)79)75(14,15)32-30-73(54,10)11)65-58(78-45-22-24-50-52(36-45)71(6,7)27-26-69(50,2)3)25-23-47-48-37-53-57(41-63(48)81-68(47)65)76(16,17)33-29-72(53,8)9/h18-25,34-41,78H,26-33,42H2,1-17H3.
What are the key properties of CID 174015380?
CID 174015380 has a molecular weight of 1102.48 g/mol, XLogP of 21.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015380 is sourced from PubChem (CID 174015380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).