CID 165069631

C182H134F4N10O16S10 — CID 165069631

IUPAC—
SMILESN#CC(C#N)=Cc1ccc(-c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(-c7ccc(C=C(C#N)C#N)s7)sc6C5=CC4C=C2OC32CCCCC2)s1.N#CC(C#N)=Nc1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(N=C(C#N)C#N)sc5C4=CC3C=C1OC21CCCCC1.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC21CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(/C=C6\C(=O)C(=O)c7ccccc76)sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C50H34F4O6S2.C50H38O6S2.C46H34N4O2S4.C36H28N6O2S2/c51-25-15-29-31(43(55)45(57)41(29)37(53)17-25)19-27-21-35-47(61-27)33-11-24-14-40-34(12-23(24)13-39(33)59-49(35)7-3-1-4-8-49)48-36(50(60-40)9-5-2-6-10-50)22-28(62-48)20-32-30-16-26(52)18-38(54)42(30)46(58)44(32)56;51-43-33-13-5-3-11-31(33)35(45(43)53)23-29-25-39-47(57-29)37-19-28-22-42-38(20-27(28)21-41(37)55-49(39)15-7-1-8-16-49)48-40(50(56-42)17-9-2-10-18-50)26-30(58-48)24-36-32-12-4-6-14-34(32)44(52)46(36)54;47-23-27(24-48)15-31-7-9-39(53-31)41-21-35-43(55-41)33-17-30-20-38-34(18-29(30)19-37(33)51-45(35)11-3-1-4-12-45)44-36(46(52-38)13-5-2-6-14-46)22-42(56-44)40-10-8-32(54-40)16-28(25-49)26-50;37-17-23(18-38)41-31-15-27-33(45-31)25-11-22-14-30-26(12-21(22)13-29(25)43-35(27)7-3-1-4-8-35)34-28(36(44-30)9-5-2-6-10-36)16-32(46-34)42-24(19-39)20-40/h11-24H,1-10H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;7-10,15-22,29-30H,1-6,11-14H2;11-16,21-22H,1-10H2/b31-19-,32-20-;35-23-,36-24-;;
InChIKeySNVATHGDSCEQSJ-SWXIYYQGSA-N
MW3113.79 g/mol
LogP45.07
Rot. Bonds10

About CID 165069631

CID 165069631 (PubChem CID 165069631) has the molecular formula C182H134F4N10O16S10 and a molecular weight of 3113.79 g/mol.

Molecular Properties

Compound NameCID 165069631
PubChem CID165069631
Molecular FormulaC182H134F4N10O16S10
Molecular Weight3113.79 g/mol
Exact Mass3110.71
IUPAC Name—
SMILESN#CC(C#N)=Cc1ccc(-c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(-c7ccc(C=C(C#N)C#N)s7)sc6C5=CC4C=C2OC32CCCCC2)s1.N#CC(C#N)=Nc1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(N=C(C#N)C#N)sc5C4=CC3C=C1OC21CCCCC1.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC21CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(/C=C6\C(=O)C(=O)c7ccccc76)sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C50H34F4O6S2.C50H38O6S2.C46H34N4O2S4.C36H28N6O2S2/c51-25-15-29-31(43(55)45(57)41(29)37(53)17-25)19-27-21-35-47(61-27)33-11-24-14-40-34(12-23(24)13-39(33)59-49(35)7-3-1-4-8-49)48-36(50(60-40)9-5-2-6-10-50)22-28(62-48)20-32-30-16-26(52)18-38(54)42(30)46(58)44(32)56;51-43-33-13-5-3-11-31(33)35(45(43)53)23-29-25-39-47(57-29)37-19-28-22-42-38(20-27(28)21-41(37)55-49(39)15-7-1-8-16-49)48-40(50(56-42)17-9-2-10-18-50)26-30(58-48)24-36-32-12-4-6-14-34(32)44(52)46(36)54;47-23-27(24-48)15-31-7-9-39(53-31)41-21-35-43(55-41)33-17-30-20-38-34(18-29(30)19-37(33)51-45(35)11-3-1-4-12-45)44-36(46(52-38)13-5-2-6-14-46)22-42(56-44)40-10-8-32(54-40)16-28(25-49)26-50;37-17-23(18-38)41-31-15-27-33(45-31)25-11-22-14-30-26(12-21(22)13-29(25)43-35(27)7-3-1-4-8-35)34-28(36(44-30)9-5-2-6-10-36)16-32(46-34)42-24(19-39)20-40/h11-24H,1-10H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;7-10,15-22,29-30H,1-6,11-14H2;11-16,21-22H,1-10H2/b31-19-,32-20-;35-23-,36-24-;;
InChIKeySNVATHGDSCEQSJ-SWXIYYQGSA-N
XLogP45.07
TPSA425.44 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds10
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003113.79
LogP ≤ 545.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165069631?
The IUPAC name of CID 165069631 (CID 165069631) is not available.
What is the SMILES notation for CID 165069631?
The canonical SMILES for CID 165069631 is N#CC(C#N)=Cc1ccc(-c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(-c7ccc(C=C(C#N)C#N)s7)sc6C5=CC4C=C2OC32CCCCC2)s1.N#CC(C#N)=Nc1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(N=C(C#N)C#N)sc5C4=CC3C=C1OC21CCCCC1.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)sc5C4=CC3C=C1OC21CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5cc(/C=C6\C(=O)C(=O)c7ccccc76)sc5C4=CC3C=C1OC21CCCCC1.
What is the InChIKey of CID 165069631?
The InChIKey is SNVATHGDSCEQSJ-SWXIYYQGSA-N. The full InChI is InChI=1S/C50H34F4O6S2.C50H38O6S2.C46H34N4O2S4.C36H28N6O2S2/c51-25-15-29-31(43(55)45(57)41(29)37(53)17-25)19-27-21-35-47(61-27)33-11-24-14-40-34(12-23(24)13-39(33)59-49(35)7-3-1-4-8-49)48-36(50(60-40)9-5-2-6-10-50)22-28(62-48)20-32-30-16-26(52)18-38(54)42(30)46(58)44(32)56;51-43-33-13-5-3-11-31(33)35(45(43)53)23-29-25-39-47(57-29)37-19-28-22-42-38(20-27(28)21-41(37)55-49(39)15-7-1-8-16-49)48-40(50(56-42)17-9-2-10-18-50)26-30(58-48)24-36-32-12-4-6-14-34(32)44(52)46(36)54;47-23-27(24-48)15-31-7-9-39(53-31)41-21-35-43(55-41)33-17-30-20-38-34(18-29(30)19-37(33)51-45(35)11-3-1-4-12-45)44-36(46(52-38)13-5-2-6-14-46)22-42(56-44)40-10-8-32(54-40)16-28(25-49)26-50;37-17-23(18-38)41-31-15-27-33(45-31)25-11-22-14-30-26(12-21(22)13-29(25)43-35(27)7-3-1-4-8-35)34-28(36(44-30)9-5-2-6-10-36)16-32(46-34)42-24(19-39)20-40/h11-24H,1-10H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;7-10,15-22,29-30H,1-6,11-14H2;11-16,21-22H,1-10H2/b31-19-,32-20-;35-23-,36-24-;;.
What are the key properties of CID 165069631?
CID 165069631 has a molecular weight of 3113.79 g/mol, XLogP of 45.07, 10 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165069631 is sourced from PubChem (CID 165069631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).