CID 172921222

C119H109B2BrClN26O6SSe7Sn — CID 172921222

IUPAC—
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc[se]1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cn3)[se]2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)[se]2)cc1.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)[se]2)nc1.[C-]#[N+]c1ccc(-c2ccc(Br)[se]2)nc1.[C-]#[N+]c1ccc(-c2ccc[se]2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)[se]2)cc1
InChIInChI=1S/C19H19N5O2Se.C17H15N5O2Se.C17H15N5Se.C17H9N3Se.C10H5BrN2Se.C10H6N2Se.C7H6BNO2.C6H3ClN2.C4H3Se.3C4H9.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)15-8-7-14(11-22-15)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)13-6-5-12(9-20-13)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)13-6-5-12(9-22-13)17(20)21;1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13;1-12-7-2-3-8(13-6-7)9-4-5-10(11)14-9;1-11-8-4-5-9(12-7-8)10-3-2-6-13-10;9-5-6-1-3-7(4-2-6)8(10)11;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;3*1-3-4-2;1-2-3;/h3-11H,1-2H3,(H2,20,23)(H2,21,24);1-9,23-24H,(H2,18,21)(H2,19,22);1-9H,(H3,18,19)(H3,20,21);2-9,11H;2-6H;2-7H;1-4,10-11H;2-4H;1-3H;3*1,3-4H2,2H3;3H;
InChIKeyBOPRJQNLTKKDRT-UHFFFAOYSA-N
MW2839.84 g/mol
LogP21.59
Rot. Bonds29

About CID 172921222

CID 172921222 (PubChem CID 172921222) has the molecular formula C119H109B2BrClN26O6SSe7Sn and a molecular weight of 2839.84 g/mol.

Molecular Properties

Compound NameCID 172921222
PubChem CID172921222
Molecular FormulaC119H109B2BrClN26O6SSe7Sn
Molecular Weight2839.84 g/mol
Exact Mass2845.10
IUPAC Name—
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc[se]1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cn3)[se]2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)[se]2)cc1.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)[se]2)nc1.[C-]#[N+]c1ccc(-c2ccc(Br)[se]2)nc1.[C-]#[N+]c1ccc(-c2ccc[se]2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)[se]2)cc1
InChIInChI=1S/C19H19N5O2Se.C17H15N5O2Se.C17H15N5Se.C17H9N3Se.C10H5BrN2Se.C10H6N2Se.C7H6BNO2.C6H3ClN2.C4H3Se.3C4H9.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)15-8-7-14(11-22-15)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)13-6-5-12(9-20-13)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)13-6-5-12(9-22-13)17(20)21;1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13;1-12-7-2-3-8(13-6-7)9-4-5-10(11)14-9;1-11-8-4-5-9(12-7-8)10-3-2-6-13-10;9-5-6-1-3-7(4-2-6)8(10)11;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;3*1-3-4-2;1-2-3;/h3-11H,1-2H3,(H2,20,23)(H2,21,24);1-9,23-24H,(H2,18,21)(H2,19,22);1-9H,(H3,18,19)(H3,20,21);2-9,11H;2-6H;2-7H;1-4,10-11H;2-4H;1-3H;3*1,3-4H2,2H3;3H;
InChIKeyBOPRJQNLTKKDRT-UHFFFAOYSA-N
XLogP21.59
TPSA520.25 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002839.84
LogP ≤ 521.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-Bromopyridine-3-carbonitrile;(6-bromo-3-pyridinyl)boronic acid;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 160272675
5-bromopyridine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyridine-2-carbonitrile;(4-cyanophenyl)boronic acid;N'-hydroxy-5-[6-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-pyridinyl]pyridine-2-carboximidamide;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-2-carbonitrile;N'-methoxy-5-[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]pyridine-2-carboximidamide;dihydrochloride
CID 172932393
CID 172935259
CID 172935259
5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-hydroxypyridine-2-carboximidamide;5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-methoxypyridine-2-carboximidamide;5-bromopyridine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyridine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-2-carbonitrile
CID 172951825
CID 172973960
CID 172973960

Frequently Asked Questions

What is the IUPAC name of CID 172921222?
The IUPAC name of CID 172921222 (CID 172921222) is not available.
What is the SMILES notation for CID 172921222?
The canonical SMILES for CID 172921222 is CCCC[Sn](CCCC)(CCCC)c1ccc[se]1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cn3)[se]2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)[se]2)cc1.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)[se]2)nc1.[C-]#[N+]c1ccc(-c2ccc(Br)[se]2)nc1.[C-]#[N+]c1ccc(-c2ccc[se]2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)[se]2)cc1.
What is the InChIKey of CID 172921222?
The InChIKey is BOPRJQNLTKKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2Se.C17H15N5O2Se.C17H15N5Se.C17H9N3Se.C10H5BrN2Se.C10H6N2Se.C7H6BNO2.C6H3ClN2.C4H3Se.3C4H9.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)15-8-7-14(11-22-15)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)13-6-5-12(9-20-13)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)13-6-5-12(9-22-13)17(20)21;1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13;1-12-7-2-3-8(13-6-7)9-4-5-10(11)14-9;1-11-8-4-5-9(12-7-8)10-3-2-6-13-10;9-5-6-1-3-7(4-2-6)8(10)11;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;3*1-3-4-2;1-2-3;/h3-11H,1-2H3,(H2,20,23)(H2,21,24);1-9,23-24H,(H2,18,21)(H2,19,22);1-9H,(H3,18,19)(H3,20,21);2-9,11H;2-6H;2-7H;1-4,10-11H;2-4H;1-3H;3*1,3-4H2,2H3;3H;.
What are the key properties of CID 172921222?
CID 172921222 has a molecular weight of 2839.84 g/mol, XLogP of 21.59, 29 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172921222 is sourced from PubChem (CID 172921222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).