CID 142308572

C48H42BN4O2 — CID 142308572

IUPAC—
SMILESCc1cn2ccc3cc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc6c(ccn7cc(C)nc67)c5)c4)ccc3c2n1
InChIInChI=1S/C48H42BN4O2/c1-30-28-52-21-19-34-23-32(15-17-43(34)45(52)50-30)39-11-7-9-13-41(39)36-25-37(27-38(26-36)49-55-48(5,6)47(3,4)54)42-14-10-8-12-40(42)33-16-18-44-35(24-33)20-22-53-29-31(2)51-46(44)53/h7-29,54H,1-6H3
InChIKeyHPFYUZHKWUGFKM-UHFFFAOYSA-N
MW717.70 g/mol
LogP10.38
Rot. Bonds8

About CID 142308572

CID 142308572 (PubChem CID 142308572) has the molecular formula C48H42BN4O2 and a molecular weight of 717.70 g/mol.

Molecular Properties

Compound NameCID 142308572
PubChem CID142308572
Molecular FormulaC48H42BN4O2
Molecular Weight717.70 g/mol
Exact Mass717.34
IUPAC Name—
SMILESCc1cn2ccc3cc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc6c(ccn7cc(C)nc67)c5)c4)ccc3c2n1
InChIInChI=1S/C48H42BN4O2/c1-30-28-52-21-19-34-23-32(15-17-43(34)45(52)50-30)39-11-7-9-13-41(39)36-25-37(27-38(26-36)49-55-48(5,6)47(3,4)54)42-14-10-8-12-40(42)33-16-18-44-35(24-33)20-22-53-29-31(2)51-46(44)53/h7-29,54H,1-6H3
InChIKeyHPFYUZHKWUGFKM-UHFFFAOYSA-N
XLogP10.38
TPSA64.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.70
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 142308572?
The IUPAC name of CID 142308572 (CID 142308572) is not available.
What is the SMILES notation for CID 142308572?
The canonical SMILES for CID 142308572 is Cc1cn2ccc3cc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc6c(ccn7cc(C)nc67)c5)c4)ccc3c2n1.
What is the InChIKey of CID 142308572?
The InChIKey is HPFYUZHKWUGFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42BN4O2/c1-30-28-52-21-19-34-23-32(15-17-43(34)45(52)50-30)39-11-7-9-13-41(39)36-25-37(27-38(26-36)49-55-48(5,6)47(3,4)54)42-14-10-8-12-40(42)33-16-18-44-35(24-33)20-22-53-29-31(2)51-46(44)53/h7-29,54H,1-6H3.
What are the key properties of CID 142308572?
CID 142308572 has a molecular weight of 717.70 g/mol, XLogP of 10.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142308572 is sourced from PubChem (CID 142308572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).