CID 174010949

C52H56BN2S2 — CID 174010949

IUPAC—

SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)C3[B]c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1

InChIInChI=1S/C52H56BN2S2/c1-30-26-39-43-40(27-30)55(36-22-16-32(17-23-36)50(5,6)7)46-38-29-34(52(11,12)13)19-25-42(38)57-48(46)53-44(43)47-45(37-28-33(51(8,9)10)18-24-41(37)56-47)54(39)35-20-14-31(15-21-35)49(2,3)4/h14-29,44H,1-13H3

InChIKeyJLFWTQRLIZXEDR-UHFFFAOYSA-N

MW783.98 g/mol

LogP15.30

Rot. Bonds2

About CID 174010949

CID 174010949 (PubChem CID 174010949) has the molecular formula C52H56BN2S2 and a molecular weight of 783.98 g/mol.

Molecular Properties

Compound Name	CID 174010949
PubChem CID	174010949
Molecular Formula	C52H56BN2S2
Molecular Weight	783.98 g/mol
Exact Mass	783.40
IUPAC Name	—
SMILES	Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)C3[B]c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C52H56BN2S2/c1-30-26-39-43-40(27-30)55(36-22-16-32(17-23-36)50(5,6)7)46-38-29-34(52(11,12)13)19-25-42(38)57-48(46)53-44(43)47-45(37-28-33(51(8,9)10)18-24-41(37)56-47)54(39)35-20-14-31(15-21-35)49(2,3)4/h14-29,44H,1-13H3
InChIKey	JLFWTQRLIZXEDR-UHFFFAOYSA-N
XLogP	15.30
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174010949?

The IUPAC name of CID 174010949 (CID 174010949) is not available.

What is the SMILES notation for CID 174010949?

The canonical SMILES for CID 174010949 is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)C3[B]c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of CID 174010949?

The InChIKey is JLFWTQRLIZXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56BN2S2/c1-30-26-39-43-40(27-30)55(36-22-16-32(17-23-36)50(5,6)7)46-38-29-34(52(11,12)13)19-25-42(38)57-48(46)53-44(43)47-45(37-28-33(51(8,9)10)18-24-41(37)56-47)54(39)35-20-14-31(15-21-35)49(2,3)4/h14-29,44H,1-13H3.

What are the key properties of CID 174010949?

CID 174010949 has a molecular weight of 783.98 g/mol, XLogP of 15.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174010949 is sourced from PubChem (CID 174010949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).