CID 174014741

C60H60BN2O — CID 174014741

IUPAC—
SMILESCc1cc(-c2ccc3oc4ccccc4c3c2Nc2ccc3c(c2)C(C)(C)CCC3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1ccc(-c3ccccc3)cc1[B]2
InChIInChI=1S/C60H60BN2O/c1-36-30-43(41-22-25-53-54(42-18-14-15-19-52(42)64-53)56(41)62-40-21-23-44-46(34-40)59(7,8)27-26-57(44,3)4)55-51(31-36)63(49-24-20-39(33-48(49)61-55)38-16-12-11-13-17-38)50-35-47-45(32-37(50)2)58(5,6)28-29-60(47,9)10/h11-25,30-35,62H,26-29H2,1-10H3
InChIKeyIHXHLFADAGSTFR-UHFFFAOYSA-N
MW835.97 g/mol
LogP15.42
Rot. Bonds5

About CID 174014741

CID 174014741 (PubChem CID 174014741) has the molecular formula C60H60BN2O and a molecular weight of 835.97 g/mol.

Molecular Properties

Compound NameCID 174014741
PubChem CID174014741
Molecular FormulaC60H60BN2O
Molecular Weight835.97 g/mol
Exact Mass835.48
IUPAC Name—
SMILESCc1cc(-c2ccc3oc4ccccc4c3c2Nc2ccc3c(c2)C(C)(C)CCC3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1ccc(-c3ccccc3)cc1[B]2
InChIInChI=1S/C60H60BN2O/c1-36-30-43(41-22-25-53-54(42-18-14-15-19-52(42)64-53)56(41)62-40-21-23-44-46(34-40)59(7,8)27-26-57(44,3)4)55-51(31-36)63(49-24-20-39(33-48(49)61-55)38-16-12-11-13-17-38)50-35-47-45(32-37(50)2)58(5,6)28-29-60(47,9)10/h11-25,30-35,62H,26-29H2,1-10H3
InChIKeyIHXHLFADAGSTFR-UHFFFAOYSA-N
XLogP15.42
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.97
LogP ≤ 515.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174014741?
The IUPAC name of CID 174014741 (CID 174014741) is not available.
What is the SMILES notation for CID 174014741?
The canonical SMILES for CID 174014741 is Cc1cc(-c2ccc3oc4ccccc4c3c2Nc2ccc3c(c2)C(C)(C)CCC3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1ccc(-c3ccccc3)cc1[B]2.
What is the InChIKey of CID 174014741?
The InChIKey is IHXHLFADAGSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60BN2O/c1-36-30-43(41-22-25-53-54(42-18-14-15-19-52(42)64-53)56(41)62-40-21-23-44-46(34-40)59(7,8)27-26-57(44,3)4)55-51(31-36)63(49-24-20-39(33-48(49)61-55)38-16-12-11-13-17-38)50-35-47-45(32-37(50)2)58(5,6)28-29-60(47,9)10/h11-25,30-35,62H,26-29H2,1-10H3.
What are the key properties of CID 174014741?
CID 174014741 has a molecular weight of 835.97 g/mol, XLogP of 15.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014741 is sourced from PubChem (CID 174014741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).