CID 158705455

C197H225AsN39O9S5 — CID 158705455

IUPAC—
SMILESC1=CNNC1.C1=NCCN1.C1=Nc2cccc3cccc(c23)N1.C1CCNC1.C1CN2CCC1CC2.C1CNCCN1.C1CNCN1.C1CNNC1.C1COCCN1.C1COCCO1.C1CSCCN1.S=c1[nH]c2ccccc2[nH]1.S=c1[nH]c2ccccc2o1.S=c1[nH]c2ccccc2s1.c1cc2c3c(c1)CCCN3CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)Nc1ccccc1N2.c1ccc2c(c1)Nc1ccccc1N2.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1[As]2.c1ccc2nc3ccccc3cc2c1.c1cnc2c(c1)ccc1ncccc12.c1cnon1.c1ncncn1.c1nnco1
InChIInChI=1S/C13H9N.C12H9AsN.C12H8N2.2C12H10N2.C12H9NO.C12H15N.C11H8N2.2C9H10O.2C8H9N.C7H6N2S.C7H5NOS.C7H5NS2.C7H13N.C4H10N2.C4H9NO.C4H9NS.C4H9N.C4H8O2.C3H3N3.C3H8N2.C3H6N2.C3H8N2.C3H6N2.2C2H2N2O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*10-7-8-5-3-1-2-4-6(5)9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-4-8-5-2-7(1)3-6-8;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-4-2-6-3-5-1;2*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-2-4-5-3-1/h1-9H;1-8,14H;1-8H;2*1-8,13-14H;1-8,13H;1,4-5H,2-3,6-9H2;1-7H,(H,12,13);1-2,4,6H,3,5,7H2;1-4H,5-7H2;2*1-4,9H,5-6H2;1-4H,(H2,8,9,10);1-4H,(H,8,10);1-4H,(H,8,9);7H,1-6H2;5-6H,1-4H2;2*5H,1-4H2;5H,1-4H2;1-4H2;1-3H;4-5H,1-3H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;1-2,4-5H,3H2;2*1-2H
InChIKeyNVTJJFZZDUCPCF-UHFFFAOYSA-N
MW3518.49 g/mol
LogP36.25
Rot. Bonds

About CID 158705455

CID 158705455 (PubChem CID 158705455) has the molecular formula C197H225AsN39O9S5 and a molecular weight of 3518.49 g/mol.

Molecular Properties

Compound NameCID 158705455
PubChem CID158705455
Molecular FormulaC197H225AsN39O9S5
Molecular Weight3518.49 g/mol
Exact Mass3515.62
IUPAC Name—
SMILESC1=CNNC1.C1=NCCN1.C1=Nc2cccc3cccc(c23)N1.C1CCNC1.C1CN2CCC1CC2.C1CNCCN1.C1CNCN1.C1CNNC1.C1COCCN1.C1COCCO1.C1CSCCN1.S=c1[nH]c2ccccc2[nH]1.S=c1[nH]c2ccccc2o1.S=c1[nH]c2ccccc2s1.c1cc2c3c(c1)CCCN3CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)Nc1ccccc1N2.c1ccc2c(c1)Nc1ccccc1N2.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1[As]2.c1ccc2nc3ccccc3cc2c1.c1cnc2c(c1)ccc1ncccc12.c1cnon1.c1ncncn1.c1nnco1
InChIInChI=1S/C13H9N.C12H9AsN.C12H8N2.2C12H10N2.C12H9NO.C12H15N.C11H8N2.2C9H10O.2C8H9N.C7H6N2S.C7H5NOS.C7H5NS2.C7H13N.C4H10N2.C4H9NO.C4H9NS.C4H9N.C4H8O2.C3H3N3.C3H8N2.C3H6N2.C3H8N2.C3H6N2.2C2H2N2O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*10-7-8-5-3-1-2-4-6(5)9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-4-8-5-2-7(1)3-6-8;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-4-2-6-3-5-1;2*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-2-4-5-3-1/h1-9H;1-8,14H;1-8H;2*1-8,13-14H;1-8,13H;1,4-5H,2-3,6-9H2;1-7H,(H,12,13);1-2,4,6H,3,5,7H2;1-4H,5-7H2;2*1-4,9H,5-6H2;1-4H,(H2,8,9,10);1-4H,(H,8,10);1-4H,(H,8,9);7H,1-6H2;5-6H,1-4H2;2*5H,1-4H2;5H,1-4H2;1-4H2;1-3H;4-5H,1-3H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;1-2,4-5H,3H2;2*1-2H
InChIKeyNVTJJFZZDUCPCF-UHFFFAOYSA-N
XLogP36.25
TPSA570.69 Ų
H-Bond Donors25
H-Bond Acceptors49
Rotatable Bonds
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003518.49
LogP ≤ 536.25
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158705455?
The IUPAC name of CID 158705455 (CID 158705455) is not available.
What is the SMILES notation for CID 158705455?
The canonical SMILES for CID 158705455 is C1=CNNC1.C1=NCCN1.C1=Nc2cccc3cccc(c23)N1.C1CCNC1.C1CN2CCC1CC2.C1CNCCN1.C1CNCN1.C1CNNC1.C1COCCN1.C1COCCO1.C1CSCCN1.S=c1[nH]c2ccccc2[nH]1.S=c1[nH]c2ccccc2o1.S=c1[nH]c2ccccc2s1.c1cc2c3c(c1)CCCN3CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CNC2.c1ccc2c(c1)Nc1ccccc1N2.c1ccc2c(c1)Nc1ccccc1N2.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1[As]2.c1ccc2nc3ccccc3cc2c1.c1cnc2c(c1)ccc1ncccc12.c1cnon1.c1ncncn1.c1nnco1.
What is the InChIKey of CID 158705455?
The InChIKey is NVTJJFZZDUCPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H9AsN.C12H8N2.2C12H10N2.C12H9NO.C12H15N.C11H8N2.2C9H10O.2C8H9N.C7H6N2S.C7H5NOS.C7H5NS2.C7H13N.C4H10N2.C4H9NO.C4H9NS.C4H9N.C4H8O2.C3H3N3.C3H8N2.C3H6N2.C3H8N2.C3H6N2.2C2H2N2O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;2*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;2*10-7-8-5-3-1-2-4-6(5)9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-4-8-5-2-7(1)3-6-8;1-2-6-4-3-5-1;2*1-3-6-4-2-5-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-4-2-6-3-5-1;2*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-2-4-5-3-1/h1-9H;1-8,14H;1-8H;2*1-8,13-14H;1-8,13H;1,4-5H,2-3,6-9H2;1-7H,(H,12,13);1-2,4,6H,3,5,7H2;1-4H,5-7H2;2*1-4,9H,5-6H2;1-4H,(H2,8,9,10);1-4H,(H,8,10);1-4H,(H,8,9);7H,1-6H2;5-6H,1-4H2;2*5H,1-4H2;5H,1-4H2;1-4H2;1-3H;4-5H,1-3H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;1-2,4-5H,3H2;2*1-2H.
What are the key properties of CID 158705455?
CID 158705455 has a molecular weight of 3518.49 g/mol, XLogP of 36.25, 0 rotatable bonds, 25 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158705455 is sourced from PubChem (CID 158705455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).