CID 162082001

C95H112BBr2Cl2F3N19O3SSn — CID 162082001

IUPAC—

SMILESBrc1c(C2CC2)nc2ccccn12.CC(=O)C1CC1.CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)n1.CCO.Cc1ccc(N)cc1.Clc1cncc(-c2c(C3CC3)nc3ccccn23)n1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C4CC4)nc4ccccn34)n2)cc1.Nc1ccccn1.O=C(CBr)C1CC1.[B]=NS.c1ccn2cc(C3CC3)nc2c1

InChIInChI=1S/C21H16F3N5.C14H11ClN4.C10H9BrN2.C10H10N2.C7H9N.C5H7BrO.C5H6N2.C5H8O.C4H2ClN2.3C4H9.C2H6O.BHNS.Sn/c22-21(23,24)14-6-8-15(9-7-14)26-17-12-25-11-16(27-17)20-19(13-4-5-13)28-18-3-1-2-10-29(18)20;15-11-8-16-7-10(17-11)14-13(9-4-5-9)18-12-3-1-2-6-19(12)14;11-10-9(7-4-5-7)12-8-3-1-2-6-13(8)10;1-2-6-12-7-9(8-4-5-8)11-10(12)3-1;1-6-2-4-7(8)5-3-6;6-3-5(7)4-1-2-4;6-5-3-1-2-4-7-5;1-4(6)5-2-3-5;5-4-3-6-1-2-7-4;3*1-3-4-2;2*1-2-3;/h1-3,6-13H,4-5H2,(H,26,27);1-3,6-9H,4-5H2;1-3,6-7H,4-5H2;1-3,6-8H,4-5H2;2-5H,8H2,1H3;4H,1-3H2;1-4H,(H2,6,7);5H,2-3H2,1H3;1,3H;3*1,3-4H2,2H3;3H,2H2,1H3;3H;

InChIKeyQHACXIGSGKCXCY-UHFFFAOYSA-N

MW2017.37 g/mol

LogP23.89

Rot. Bonds21

About CID 162082001

CID 162082001 (PubChem CID 162082001) has the molecular formula C95H112BBr2Cl2F3N19O3SSn and a molecular weight of 2017.37 g/mol.

Molecular Properties

Compound Name	CID 162082001
PubChem CID	162082001
Molecular Formula	C95H112BBr2Cl2F3N19O3SSn
Molecular Weight	2017.37 g/mol
Exact Mass	2014.57
IUPAC Name	—
SMILES	Brc1c(C2CC2)nc2ccccn12.CC(=O)C1CC1.CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)n1.CCO.Cc1ccc(N)cc1.Clc1cncc(-c2c(C3CC3)nc3ccccn23)n1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C4CC4)nc4ccccn34)n2)cc1.Nc1ccccn1.O=C(CBr)C1CC1.[B]=NS.c1ccn2cc(C3CC3)nc2c1
InChI	InChI=1S/C21H16F3N5.C14H11ClN4.C10H9BrN2.C10H10N2.C7H9N.C5H7BrO.C5H6N2.C5H8O.C4H2ClN2.3C4H9.C2H6O.BHNS.Sn/c22-21(23,24)14-6-8-15(9-7-14)26-17-12-25-11-16(27-17)20-19(13-4-5-13)28-18-3-1-2-10-29(18)20;15-11-8-16-7-10(17-11)14-13(9-4-5-9)18-12-3-1-2-6-19(12)14;11-10-9(7-4-5-7)12-8-3-1-2-6-13(8)10;1-2-6-12-7-9(8-4-5-8)11-10(12)3-1;1-6-2-4-7(8)5-3-6;6-3-5(7)4-1-2-4;6-5-3-1-2-4-7-5;1-4(6)5-2-3-5;5-4-3-6-1-2-7-4;31-3-4-2;21-2-3;/h1-3,6-13H,4-5H2,(H,26,27);1-3,6-9H,4-5H2;1-3,6-7H,4-5H2;1-3,6-8H,4-5H2;2-5H,8H2,1H3;4H,1-3H2;1-4H,(H2,6,7);5H,2-3H2,1H3;1,3H;3*1,3-4H2,2H3;3H,2H2,1H3;3H;
InChIKey	QHACXIGSGKCXCY-UHFFFAOYSA-N
XLogP	23.89
TPSA	290.23 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	21
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.37
LogP ≤ 5	23.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162082001?

The IUPAC name of CID 162082001 (CID 162082001) is not available.

What is the SMILES notation for CID 162082001?

The canonical SMILES for CID 162082001 is Brc1c(C2CC2)nc2ccccn12.CC(=O)C1CC1.CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)n1.CCO.Cc1ccc(N)cc1.Clc1cncc(-c2c(C3CC3)nc3ccccn23)n1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C4CC4)nc4ccccn34)n2)cc1.Nc1ccccn1.O=C(CBr)C1CC1.[B]=NS.c1ccn2cc(C3CC3)nc2c1.

What is the InChIKey of CID 162082001?

The InChIKey is QHACXIGSGKCXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5.C14H11ClN4.C10H9BrN2.C10H10N2.C7H9N.C5H7BrO.C5H6N2.C5H8O.C4H2ClN2.3C4H9.C2H6O.BHNS.Sn/c22-21(23,24)14-6-8-15(9-7-14)26-17-12-25-11-16(27-17)20-19(13-4-5-13)28-18-3-1-2-10-29(18)20;15-11-8-16-7-10(17-11)14-13(9-4-5-9)18-12-3-1-2-6-19(12)14;11-10-9(7-4-5-7)12-8-3-1-2-6-13(8)10;1-2-6-12-7-9(8-4-5-8)11-10(12)3-1;1-6-2-4-7(8)5-3-6;6-3-5(7)4-1-2-4;6-5-3-1-2-4-7-5;1-4(6)5-2-3-5;5-4-3-6-1-2-7-4;3*1-3-4-2;2*1-2-3;/h1-3,6-13H,4-5H2,(H,26,27);1-3,6-9H,4-5H2;1-3,6-7H,4-5H2;1-3,6-8H,4-5H2;2-5H,8H2,1H3;4H,1-3H2;1-4H,(H2,6,7);5H,2-3H2,1H3;1,3H;3*1,3-4H2,2H3;3H,2H2,1H3;3H;.

What are the key properties of CID 162082001?

CID 162082001 has a molecular weight of 2017.37 g/mol, XLogP of 23.89, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162082001 is sourced from PubChem (CID 162082001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).