CID 174018386

C70H76BN2O — CID 174018386

IUPAC—
SMILESCc1cc2c(cc1N1c3cc4oc5ccccc5c4cc3[B]c3c(-c4cc5c(cc4Nc4ccc6c(c4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc4c(c31)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C70H76BN2O/c1-40-32-50-54(69(12,13)31-28-65(50,4)5)38-57(40)73-58-39-60-45(43-21-17-19-23-59(43)74-60)36-55(58)71-62-47(34-46-42-20-16-18-22-48(42)70(14,15)61(46)63(62)73)44-35-52-53(68(10,11)30-29-67(52,8)9)37-56(44)72-41-24-25-49-51(33-41)66(6,7)27-26-64(49,2)3/h16-25,32-39,72H,26-31H2,1-15H3
InChIKeyKVLMGSHYXHBLDQ-UHFFFAOYSA-N
MW972.20 g/mol
LogP18.10
Rot. Bonds4

About CID 174018386

CID 174018386 (PubChem CID 174018386) has the molecular formula C70H76BN2O and a molecular weight of 972.20 g/mol.

Molecular Properties

Compound NameCID 174018386
PubChem CID174018386
Molecular FormulaC70H76BN2O
Molecular Weight972.20 g/mol
Exact Mass971.61
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc4oc5ccccc5c4cc3[B]c3c(-c4cc5c(cc4Nc4ccc6c(c4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc4c(c31)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C
InChIInChI=1S/C70H76BN2O/c1-40-32-50-54(69(12,13)31-28-65(50,4)5)38-57(40)73-58-39-60-45(43-21-17-19-23-59(43)74-60)36-55(58)71-62-47(34-46-42-20-16-18-22-48(42)70(14,15)61(46)63(62)73)44-35-52-53(68(10,11)30-29-67(52,8)9)37-56(44)72-41-24-25-49-51(33-41)66(6,7)27-26-64(49,2)3/h16-25,32-39,72H,26-31H2,1-15H3
InChIKeyKVLMGSHYXHBLDQ-UHFFFAOYSA-N
XLogP18.10
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.20
LogP ≤ 518.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174015734
CID 174017395
CID 174017395
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CID 174018433
CID 174017078
CID 174017078
CID 174014912
CID 174014912
CID 174014523
CID 174014523
CID 174133044
CID 174133044
CID 174113646
CID 174113646
CID 174077741
CID 174077741
CID 174018290
CID 174018290
CID 174133024
CID 174133024
CID 174014741
CID 174014741

Frequently Asked Questions

What is the IUPAC name of CID 174018386?
The IUPAC name of CID 174018386 (CID 174018386) is not available.
What is the SMILES notation for CID 174018386?
The canonical SMILES for CID 174018386 is Cc1cc2c(cc1N1c3cc4oc5ccccc5c4cc3[B]c3c(-c4cc5c(cc4Nc4ccc6c(c4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc4c(c31)C(C)(C)c1ccccc1-4)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174018386?
The InChIKey is KVLMGSHYXHBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76BN2O/c1-40-32-50-54(69(12,13)31-28-65(50,4)5)38-57(40)73-58-39-60-45(43-21-17-19-23-59(43)74-60)36-55(58)71-62-47(34-46-42-20-16-18-22-48(42)70(14,15)61(46)63(62)73)44-35-52-53(68(10,11)30-29-67(52,8)9)37-56(44)72-41-24-25-49-51(33-41)66(6,7)27-26-64(49,2)3/h16-25,32-39,72H,26-31H2,1-15H3.
What are the key properties of CID 174018386?
CID 174018386 has a molecular weight of 972.20 g/mol, XLogP of 18.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018386 is sourced from PubChem (CID 174018386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).