CID 174017976

C44H34BN2 — CID 174017976

IUPAC—
SMILESCc1cc(-c2c(Nc3ccc(-c4ccccc4)cc3)ccc3ccccc23)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C44H34BN2/c1-28-26-34(42-40(27-28)47-39-19-10-9-16-35(39)44(2,3)36-17-11-18-37(45-42)43(36)47)41-33-15-8-7-14-31(33)22-25-38(41)46-32-23-20-30(21-24-32)29-12-5-4-6-13-29/h4-27,46H,1-3H3
InChIKeyYCARXGHJRWPCBY-UHFFFAOYSA-N
MW601.58 g/mol
LogP10.30
Rot. Bonds4

About CID 174017976

CID 174017976 (PubChem CID 174017976) has the molecular formula C44H34BN2 and a molecular weight of 601.58 g/mol.

Molecular Properties

Compound NameCID 174017976
PubChem CID174017976
Molecular FormulaC44H34BN2
Molecular Weight601.58 g/mol
Exact Mass601.28
IUPAC Name—
SMILESCc1cc(-c2c(Nc3ccc(-c4ccccc4)cc3)ccc3ccccc23)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C44H34BN2/c1-28-26-34(42-40(27-28)47-39-19-10-9-16-35(39)44(2,3)36-17-11-18-37(45-42)43(36)47)41-33-15-8-7-14-31(33)22-25-38(41)46-32-23-20-30(21-24-32)29-12-5-4-6-13-29/h4-27,46H,1-3H3
InChIKeyYCARXGHJRWPCBY-UHFFFAOYSA-N
XLogP10.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 510.30
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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Frequently Asked Questions

What is the IUPAC name of CID 174017976?
The IUPAC name of CID 174017976 (CID 174017976) is not available.
What is the SMILES notation for CID 174017976?
The canonical SMILES for CID 174017976 is Cc1cc(-c2c(Nc3ccc(-c4ccccc4)cc3)ccc3ccccc23)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2.
What is the InChIKey of CID 174017976?
The InChIKey is YCARXGHJRWPCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BN2/c1-28-26-34(42-40(27-28)47-39-19-10-9-16-35(39)44(2,3)36-17-11-18-37(45-42)43(36)47)41-33-15-8-7-14-31(33)22-25-38(41)46-32-23-20-30(21-24-32)29-12-5-4-6-13-29/h4-27,46H,1-3H3.
What are the key properties of CID 174017976?
CID 174017976 has a molecular weight of 601.58 g/mol, XLogP of 10.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017976 is sourced from PubChem (CID 174017976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).