CID 159214837

C97H95N21O10S3 — CID 159214837

IUPAC—
SMILESCCc1ccc(NC(=O)Nc2cccc(-c3cn(CC)nc3-c3ccncc3)c2)cc1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccncc2)n1.N=S(=O)=O.O=S=O.O=S=O
InChIInChI=1S/C25H25N5O.3C24H23N5O.HNO2S.2O2S/c1-3-18-8-10-21(11-9-18)27-25(31)28-22-7-5-6-20(16-22)23-17-30(4-2)29-24(23)19-12-14-26-15-13-19;1-3-29-16-22(23(28-29)18-10-12-25-13-11-18)19-7-5-9-21(15-19)27-24(30)26-20-8-4-6-17(2)14-20;2*1-3-29-16-22(23(28-29)18-11-13-25-14-12-18)19-5-4-6-21(15-19)27-24(30)26-20-9-7-17(2)8-10-20;1-4(2)3;2*1-3-2/h5-17H,3-4H2,1-2H3,(H2,27,28,31);3*4-16H,3H2,1-2H3,(H2,26,27,30);1H;;
InChIKeyKQXZZRFNFYNRHB-UHFFFAOYSA-N
MW1811.16 g/mol
LogP20.88
Rot. Bonds21

About CID 159214837

CID 159214837 (PubChem CID 159214837) has the molecular formula C97H95N21O10S3 and a molecular weight of 1811.16 g/mol.

Molecular Properties

Compound NameCID 159214837
PubChem CID159214837
Molecular FormulaC97H95N21O10S3
Molecular Weight1811.16 g/mol
Exact Mass1809.67
IUPAC Name—
SMILESCCc1ccc(NC(=O)Nc2cccc(-c3cn(CC)nc3-c3ccncc3)c2)cc1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccncc2)n1.N=S(=O)=O.O=S=O.O=S=O
InChIInChI=1S/C25H25N5O.3C24H23N5O.HNO2S.2O2S/c1-3-18-8-10-21(11-9-18)27-25(31)28-22-7-5-6-20(16-22)23-17-30(4-2)29-24(23)19-12-14-26-15-13-19;1-3-29-16-22(23(28-29)18-10-12-25-13-11-18)19-7-5-9-21(15-19)27-24(30)26-20-8-4-6-17(2)14-20;2*1-3-29-16-22(23(28-29)18-11-13-25-14-12-18)19-5-4-6-21(15-19)27-24(30)26-20-9-7-17(2)8-10-20;1-4(2)3;2*1-3-2/h5-17H,3-4H2,1-2H3,(H2,27,28,31);3*4-16H,3H2,1-2H3,(H2,26,27,30);1H;;
InChIKeyKQXZZRFNFYNRHB-UHFFFAOYSA-N
XLogP20.88
TPSA413.63 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.16
LogP ≤ 520.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 159214837?
The IUPAC name of CID 159214837 (CID 159214837) is not available.
What is the SMILES notation for CID 159214837?
The canonical SMILES for CID 159214837 is CCc1ccc(NC(=O)Nc2cccc(-c3cn(CC)nc3-c3ccncc3)c2)cc1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(C)cc3)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2)c(-c2ccncc2)n1.N=S(=O)=O.O=S=O.O=S=O.
What is the InChIKey of CID 159214837?
The InChIKey is KQXZZRFNFYNRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O.3C24H23N5O.HNO2S.2O2S/c1-3-18-8-10-21(11-9-18)27-25(31)28-22-7-5-6-20(16-22)23-17-30(4-2)29-24(23)19-12-14-26-15-13-19;1-3-29-16-22(23(28-29)18-10-12-25-13-11-18)19-7-5-9-21(15-19)27-24(30)26-20-8-4-6-17(2)14-20;2*1-3-29-16-22(23(28-29)18-11-13-25-14-12-18)19-5-4-6-21(15-19)27-24(30)26-20-9-7-17(2)8-10-20;1-4(2)3;2*1-3-2/h5-17H,3-4H2,1-2H3,(H2,27,28,31);3*4-16H,3H2,1-2H3,(H2,26,27,30);1H;;.
What are the key properties of CID 159214837?
CID 159214837 has a molecular weight of 1811.16 g/mol, XLogP of 20.88, 21 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159214837 is sourced from PubChem (CID 159214837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).