CID 164986925

C134H98F6N10O10S10 — CID 164986925

IUPAC—
SMILESO=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7ccc(C(F)(F)F)cc76)sc5C4=CC3C=C1OC21CCCCC1.S=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=S)c8ccccc8C7=S)sc6C5=CC4C=C2OC32CCCCC2)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C(\C#N)[N+]#[C-])sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C50H34F6N2O6S2.C48H36N2O2S6.C36H28N6O2S2/c51-49(52,53)25-7-9-27-29(19-25)31(41(61)39(27)59)21-37-57-45-43(65-37)33-15-24-18-36-34(16-23(24)17-35(33)63-47(45)11-3-1-4-12-47)44-46(48(64-36)13-5-2-6-14-48)58-38(66-44)22-32-30-20-26(50(54,55)56)8-10-28(30)40(60)42(32)62;53-39-27-11-3-4-12-28(27)40(54)33(39)23-37-49-45-43(57-37)31-19-26-22-36-32(20-25(26)21-35(31)51-47(45)15-7-1-8-16-47)44-46(48(52-36)17-9-2-10-18-48)50-38(58-44)24-34-41(55)29-13-5-6-14-30(29)42(34)56;1-39-23(19-37)17-29-41-33-31(45-29)25-13-21-16-28-26(14-22(21)15-27(25)43-35(33)9-5-3-6-10-35)32-34(36(44-28)11-7-4-8-12-36)42-30(46-32)18-24(20-38)40-2/h7-10,15-24H,1-6,11-14H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;13-18,21-22H,3-12H2/b31-21-,32-22-;;23-17-,24-18+
InChIKeyGHILMAYJMNPIOG-CWGYWRTHSA-N
MW2442.98 g/mol
LogP33.70
Rot. Bonds6

About CID 164986925

CID 164986925 (PubChem CID 164986925) has the molecular formula C134H98F6N10O10S10 and a molecular weight of 2442.98 g/mol.

Molecular Properties

Compound NameCID 164986925
PubChem CID164986925
Molecular FormulaC134H98F6N10O10S10
Molecular Weight2442.98 g/mol
Exact Mass2440.46
IUPAC Name—
SMILESO=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7ccc(C(F)(F)F)cc76)sc5C4=CC3C=C1OC21CCCCC1.S=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=S)c8ccccc8C7=S)sc6C5=CC4C=C2OC32CCCCC2)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C(\C#N)[N+]#[C-])sc5C4=CC3C=C1OC21CCCCC1
InChIInChI=1S/C50H34F6N2O6S2.C48H36N2O2S6.C36H28N6O2S2/c51-49(52,53)25-7-9-27-29(19-25)31(41(61)39(27)59)21-37-57-45-43(65-37)33-15-24-18-36-34(16-23(24)17-35(33)63-47(45)11-3-1-4-12-47)44-46(48(64-36)13-5-2-6-14-48)58-38(66-44)22-32-30-20-26(50(54,55)56)8-10-28(30)40(60)42(32)62;53-39-27-11-3-4-12-28(27)40(54)33(39)23-37-49-45-43(57-37)31-19-26-22-36-32(20-25(26)21-35(31)51-47(45)15-7-1-8-16-47)44-46(48(52-36)17-9-2-10-18-48)50-38(58-44)24-34-41(55)29-13-5-6-14-30(29)42(34)56;1-39-23(19-37)17-29-41-33-31(45-29)25-13-21-16-28-26(14-22(21)15-27(25)43-35(33)9-5-3-6-10-35)32-34(36(44-28)11-7-4-8-12-36)42-30(46-32)18-24(20-38)40-2/h7-10,15-24H,1-6,11-14H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;13-18,21-22H,3-12H2/b31-21-,32-22-;;23-17-,24-18+
InChIKeyGHILMAYJMNPIOG-CWGYWRTHSA-N
XLogP33.70
TPSA257.30 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002442.98
LogP ≤ 533.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164986925?
The IUPAC name of CID 164986925 (CID 164986925) is not available.
What is the SMILES notation for CID 164986925?
The canonical SMILES for CID 164986925 is O=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C6\C(=O)C(=O)c7ccc(C(F)(F)F)cc76)sc5C4=CC3C=C1OC21CCCCC1.S=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=S)c8ccccc8C7=S)sc6C5=CC4C=C2OC32CCCCC2)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1nc2c(s1)C1=CC3C=C4OC5(CCCCC5)c5nc(/C=C(\C#N)[N+]#[C-])sc5C4=CC3C=C1OC21CCCCC1.
What is the InChIKey of CID 164986925?
The InChIKey is GHILMAYJMNPIOG-CWGYWRTHSA-N. The full InChI is InChI=1S/C50H34F6N2O6S2.C48H36N2O2S6.C36H28N6O2S2/c51-49(52,53)25-7-9-27-29(19-25)31(41(61)39(27)59)21-37-57-45-43(65-37)33-15-24-18-36-34(16-23(24)17-35(33)63-47(45)11-3-1-4-12-47)44-46(48(64-36)13-5-2-6-14-48)58-38(66-44)22-32-30-20-26(50(54,55)56)8-10-28(30)40(60)42(32)62;53-39-27-11-3-4-12-28(27)40(54)33(39)23-37-49-45-43(57-37)31-19-26-22-36-32(20-25(26)21-35(31)51-47(45)15-7-1-8-16-47)44-46(48(52-36)17-9-2-10-18-48)50-38(58-44)24-34-41(55)29-13-5-6-14-30(29)42(34)56;1-39-23(19-37)17-29-41-33-31(45-29)25-13-21-16-28-26(14-22(21)15-27(25)43-35(33)9-5-3-6-10-35)32-34(36(44-28)11-7-4-8-12-36)42-30(46-32)18-24(20-38)40-2/h7-10,15-24H,1-6,11-14H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;13-18,21-22H,3-12H2/b31-21-,32-22-;;23-17-,24-18+.
What are the key properties of CID 164986925?
CID 164986925 has a molecular weight of 2442.98 g/mol, XLogP of 33.70, 6 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164986925 is sourced from PubChem (CID 164986925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).