CID 172514731

C44H22N8Sn — CID 172514731

IUPAC—
SMILES[Sn].c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)c1ccccc14)c1cc4cc5cc6ccccc6cc5cc4cc13)c1ccccc12
InChIInChI=1S/C44H22N8.Sn/c1-2-10-24-18-26-20-28-22-36-35(21-27(28)19-25(26)17-23(24)9-1)43-50-41-33-15-7-5-13-31(33)39(48-41)46-37-29-11-3-4-12-30(29)38(45-37)47-40-32-14-6-8-16-34(32)42(49-40)51-44(36)52-43;/h1-22H;/b46-37-,46-39-,47-38+,47-40-,50-41-,50-43-,51-42-,51-44-;
InChIKeyXRCAVALNZUVAOP-OXTSOMDESA-N
MW781.43 g/mol
LogP7.91
Rot. Bonds

About CID 172514731

CID 172514731 (PubChem CID 172514731) has the molecular formula C44H22N8Sn and a molecular weight of 781.43 g/mol.

Molecular Properties

Compound NameCID 172514731
PubChem CID172514731
Molecular FormulaC44H22N8Sn
Molecular Weight781.43 g/mol
Exact Mass782.10
IUPAC Name—
SMILES[Sn].c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)c1ccccc14)c1cc4cc5cc6ccccc6cc5cc4cc13)c1ccccc12
InChIInChI=1S/C44H22N8.Sn/c1-2-10-24-18-26-20-28-22-36-35(21-27(28)19-25(26)17-23(24)9-1)43-50-41-33-15-7-5-13-31(33)39(48-41)46-37-29-11-3-4-12-30(29)38(45-37)47-40-32-14-6-8-16-34(32)42(49-40)51-44(36)52-43;/h1-22H;/b46-37-,46-39-,47-38+,47-40-,50-41-,50-43-,51-42-,51-44-;
InChIKeyXRCAVALNZUVAOP-OXTSOMDESA-N
XLogP7.91
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.43
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,15,28,41,57,58,59,60-octazatetradecacyclo[40.14.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,56.045,54.047,52]hexaconta-1(57),2,4,6,8,10,12,14(60),15,17,19,21,23,25,27(59),28,30,32,34,36,38,40(58),41,43,45,47,49,51,53,55-triacontaene
CID 172514729
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
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8,9,21,22,34,35-hexaiodo-2,15,28,40,41,42-hexazadecacyclo[27.10.1.13,14.116,27.04,13.06,11.017,26.019,24.030,39.032,37]dotetraconta-1,3(42),4(13),5,7,9,11,14,16(41),17(26),18,20,22,24,27,29(40),30(39),31,33,35,37-henicosaene
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Frequently Asked Questions

What is the IUPAC name of CID 172514731?
The IUPAC name of CID 172514731 (CID 172514731) is not available.
What is the SMILES notation for CID 172514731?
The canonical SMILES for CID 172514731 is [Sn].c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3=N/C(=N\C4=N/C(=N\1)c1ccccc14)c1cc4cc5cc6ccccc6cc5cc4cc13)c1ccccc12.
What is the InChIKey of CID 172514731?
The InChIKey is XRCAVALNZUVAOP-OXTSOMDESA-N. The full InChI is InChI=1S/C44H22N8.Sn/c1-2-10-24-18-26-20-28-22-36-35(21-27(28)19-25(26)17-23(24)9-1)43-50-41-33-15-7-5-13-31(33)39(48-41)46-37-29-11-3-4-12-30(29)38(45-37)47-40-32-14-6-8-16-34(32)42(49-40)51-44(36)52-43;/h1-22H;/b46-37-,46-39-,47-38+,47-40-,50-41-,50-43-,51-42-,51-44-;.
What are the key properties of CID 172514731?
CID 172514731 has a molecular weight of 781.43 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172514731 is sourced from PubChem (CID 172514731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).