CID 174016248

C59H47BN3OS — CID 174016248

IUPAC—

SMILESCc1cc2c(cc1N1c3cc4c(cc3[B]c3c(-c5cccc6c5[nH]c5sc7ccccc7c56)cc(N(c5ccccc5)c5ccccc5)cc31)oc1ccccc14)C(C)(C)CCC2(C)C

InChIInChI=1S/C59H47BN3OS/c1-35-29-45-46(59(4,5)28-27-58(45,2)3)33-48(35)63-49-32-43-39-21-12-14-25-51(39)64-52(43)34-47(49)60-55-44(40-23-16-24-42-54-41-22-13-15-26-53(41)65-57(54)61-56(40)42)30-38(31-50(55)63)62(36-17-8-6-9-18-36)37-19-10-7-11-20-37/h6-26,29-34,61H,27-28H2,1-5H3

InChIKeyPEQYEYXUOAXTTO-UHFFFAOYSA-N

MW856.92 g/mol

LogP15.67

Rot. Bonds5

About CID 174016248

CID 174016248 (PubChem CID 174016248) has the molecular formula C59H47BN3OS and a molecular weight of 856.92 g/mol.

Molecular Properties

Compound Name	CID 174016248
PubChem CID	174016248
Molecular Formula	C59H47BN3OS
Molecular Weight	856.92 g/mol
Exact Mass	856.35
IUPAC Name	—
SMILES	Cc1cc2c(cc1N1c3cc4c(cc3[B]c3c(-c5cccc6c5[nH]c5sc7ccccc7c56)cc(N(c5ccccc5)c5ccccc5)cc31)oc1ccccc14)C(C)(C)CCC2(C)C
InChI	InChI=1S/C59H47BN3OS/c1-35-29-45-46(59(4,5)28-27-58(45,2)3)33-48(35)63-49-32-43-39-21-12-14-25-51(39)64-52(43)34-47(49)60-55-44(40-23-16-24-42-54-41-22-13-15-26-53(41)65-57(54)61-56(40)42)30-38(31-50(55)63)62(36-17-8-6-9-18-36)37-19-10-7-11-20-37/h6-26,29-34,61H,27-28H2,1-5H3
InChIKey	PEQYEYXUOAXTTO-UHFFFAOYSA-N
XLogP	15.67
TPSA	35.41 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	1
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 174016248?

The IUPAC name of CID 174016248 (CID 174016248) is not available.

What is the SMILES notation for CID 174016248?

The canonical SMILES for CID 174016248 is Cc1cc2c(cc1N1c3cc4c(cc3[B]c3c(-c5cccc6c5[nH]c5sc7ccccc7c56)cc(N(c5ccccc5)c5ccccc5)cc31)oc1ccccc14)C(C)(C)CCC2(C)C.

What is the InChIKey of CID 174016248?

The InChIKey is PEQYEYXUOAXTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN3OS/c1-35-29-45-46(59(4,5)28-27-58(45,2)3)33-48(35)63-49-32-43-39-21-12-14-25-51(39)64-52(43)34-47(49)60-55-44(40-23-16-24-42-54-41-22-13-15-26-53(41)65-57(54)61-56(40)42)30-38(31-50(55)63)62(36-17-8-6-9-18-36)37-19-10-7-11-20-37/h6-26,29-34,61H,27-28H2,1-5H3.

What are the key properties of CID 174016248?

CID 174016248 has a molecular weight of 856.92 g/mol, XLogP of 15.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174016248 is sourced from PubChem (CID 174016248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).