CID 159895010

C69H52B2Br5F6N9O7 — CID 159895010

IUPAC—

SMILESCCOC(=O)c1cc2cc(Br)ccc2[nH]1.N#Cc1ccc2[nH]c(C(F)F)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.O=C[B]n1c(C(F)F)cc2cc(Br)ccc21.O=C[B]n1c(C=O)cc2cc(Br)ccc21.O=Cc1cc2cc(Br)ccc2[nH]1.OCc1cc2cc(Br)ccc2[nH]1

InChIInChI=1S/C11H10BrNO2.C10H6BBrF2NO.C10H6BBrNO2.C10H10F2N2.C10H6F2N2.C9H8BrNO.C9H6BrNO/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;12-7-1-2-8-6(3-7)4-9(10(13)14)15(8)11-5-16;12-8-1-2-10-7(3-8)4-9(5-14)13(10)11-6-15;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;2*10-7-1-2-9-6(3-7)4-8(5-12)11-9/h3-6,13H,2H2,1H3;1-5,10H;1-6H;1-4,10,14H,5,13H2;1-4,10,14H;1-4,11-12H,5H2;1-5,11H

InChIKeyCNDVOGKCVLRXDN-UHFFFAOYSA-N

MW1654.36 g/mol

LogP18.69

Rot. Bonds13

About CID 159895010

CID 159895010 (PubChem CID 159895010) has the molecular formula C69H52B2Br5F6N9O7 and a molecular weight of 1654.36 g/mol.

Molecular Properties

Compound Name	CID 159895010
PubChem CID	159895010
Molecular Formula	C69H52B2Br5F6N9O7
Molecular Weight	1654.36 g/mol
Exact Mass	1649.00
IUPAC Name	—
SMILES	CCOC(=O)c1cc2cc(Br)ccc2[nH]1.N#Cc1ccc2[nH]c(C(F)F)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.O=C[B]n1c(C(F)F)cc2cc(Br)ccc21.O=C[B]n1c(C=O)cc2cc(Br)ccc21.O=Cc1cc2cc(Br)ccc2[nH]1.OCc1cc2cc(Br)ccc2[nH]1
InChI	InChI=1S/C11H10BrNO2.C10H6BBrF2NO.C10H6BBrNO2.C10H10F2N2.C10H6F2N2.C9H8BrNO.C9H6BrNO/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;12-7-1-2-8-6(3-7)4-9(10(13)14)15(8)11-5-16;12-8-1-2-10-7(3-8)4-9(5-14)13(10)11-6-15;211-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;210-7-1-2-9-6(3-7)4-8(5-12)11-9/h3-6,13H,2H2,1H3;1-5,10H;1-6H;1-4,10,14H,5,13H2;1-4,10,14H;1-4,11-12H,5H2;1-5,11H
InChIKey	CNDVOGKCVLRXDN-UHFFFAOYSA-N
XLogP	18.69
TPSA	253.43 Å²
H-Bond Donors	7
H-Bond Acceptors	11
Rotatable Bonds	13
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.36
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159895010?

The IUPAC name of CID 159895010 (CID 159895010) is not available.

What is the SMILES notation for CID 159895010?

The canonical SMILES for CID 159895010 is CCOC(=O)c1cc2cc(Br)ccc2[nH]1.N#Cc1ccc2[nH]c(C(F)F)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.O=C[B]n1c(C(F)F)cc2cc(Br)ccc21.O=C[B]n1c(C=O)cc2cc(Br)ccc21.O=Cc1cc2cc(Br)ccc2[nH]1.OCc1cc2cc(Br)ccc2[nH]1.

What is the InChIKey of CID 159895010?

The InChIKey is CNDVOGKCVLRXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2.C10H6BBrF2NO.C10H6BBrNO2.C10H10F2N2.C10H6F2N2.C9H8BrNO.C9H6BrNO/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10;12-7-1-2-8-6(3-7)4-9(10(13)14)15(8)11-5-16;12-8-1-2-10-7(3-8)4-9(5-14)13(10)11-6-15;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;2*10-7-1-2-9-6(3-7)4-8(5-12)11-9/h3-6,13H,2H2,1H3;1-5,10H;1-6H;1-4,10,14H,5,13H2;1-4,10,14H;1-4,11-12H,5H2;1-5,11H.

What are the key properties of CID 159895010?

CID 159895010 has a molecular weight of 1654.36 g/mol, XLogP of 18.69, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159895010 is sourced from PubChem (CID 159895010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).