CID 174017395

C65H76BN2 — CID 174017395

IUPAC—
SMILESCc1cc(-c2cc3c(cc2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(ccc3c1C(C)(C)c1ccccc1-3)[B]2
InChIInChI=1S/C65H76BN2/c1-38-31-44(43-35-49-50(63(11,12)29-28-62(49,9)10)36-53(43)67-40-21-23-46-48(34-40)61(7,8)26-25-59(46,3)4)57-55(32-38)68(54-37-51-47(33-39(54)2)60(5,6)27-30-64(51,13)14)58-52(66-57)24-22-42-41-19-17-18-20-45(41)65(15,16)56(42)58/h17-24,31-37,67H,25-30H2,1-16H3
InChIKeyUNJGFGWFAURAAC-UHFFFAOYSA-N
MW896.15 g/mol
LogP16.51
Rot. Bonds4

About CID 174017395

CID 174017395 (PubChem CID 174017395) has the molecular formula C65H76BN2 and a molecular weight of 896.15 g/mol.

Molecular Properties

Compound NameCID 174017395
PubChem CID174017395
Molecular FormulaC65H76BN2
Molecular Weight896.15 g/mol
Exact Mass895.61
IUPAC Name—
SMILESCc1cc(-c2cc3c(cc2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(ccc3c1C(C)(C)c1ccccc1-3)[B]2
InChIInChI=1S/C65H76BN2/c1-38-31-44(43-35-49-50(63(11,12)29-28-62(49,9)10)36-53(43)67-40-21-23-46-48(34-40)61(7,8)26-25-59(46,3)4)57-55(32-38)68(54-37-51-47(33-39(54)2)60(5,6)27-30-64(51,13)14)58-52(66-57)24-22-42-41-19-17-18-20-45(41)65(15,16)56(42)58/h17-24,31-37,67H,25-30H2,1-16H3
InChIKeyUNJGFGWFAURAAC-UHFFFAOYSA-N
XLogP16.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 516.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 174018386
CID 174018386
CID 174017613
CID 174017613
CID 174014912
CID 174014912
CID 174014927
CID 174014927
CID 174017078
CID 174017078
CID 174018433
CID 174018433
CID 174014741
CID 174014741
CID 174113646
CID 174113646
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CID 164550717
CID 174015478
CID 174015478
CID 174017433
CID 174017433

Frequently Asked Questions

What is the IUPAC name of CID 174017395?
The IUPAC name of CID 174017395 (CID 174017395) is not available.
What is the SMILES notation for CID 174017395?
The canonical SMILES for CID 174017395 is Cc1cc(-c2cc3c(cc2Nc2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(ccc3c1C(C)(C)c1ccccc1-3)[B]2.
What is the InChIKey of CID 174017395?
The InChIKey is UNJGFGWFAURAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76BN2/c1-38-31-44(43-35-49-50(63(11,12)29-28-62(49,9)10)36-53(43)67-40-21-23-46-48(34-40)61(7,8)26-25-59(46,3)4)57-55(32-38)68(54-37-51-47(33-39(54)2)60(5,6)27-30-64(51,13)14)58-52(66-57)24-22-42-41-19-17-18-20-45(41)65(15,16)56(42)58/h17-24,31-37,67H,25-30H2,1-16H3.
What are the key properties of CID 174017395?
CID 174017395 has a molecular weight of 896.15 g/mol, XLogP of 16.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017395 is sourced from PubChem (CID 174017395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).