CID 158466648

C191H119F3Ir6N22O3S4-6 — CID 158466648

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1cc2c(s1)c1ccc[c-]c1c1ncc(-n3c4ccccc4c4ccccc43)n21.Cc1ccc2c(c1)c1cc(-c3cn4c5cc(C)sc5c5ccc[c-]c5c4n3)ccc1n2-c1ccccc1.Cc1nc2c(c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)s4)c[c-]c3c3ncc(C)n32)n1C.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21
InChIInChI=1S/C36H19N4O2.C33H23N4S.C33H22N3S.C32H17F3N3O.C31H22N5S.C26H16N3S.6Ir/c1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;1-3-36-30-10-5-4-7-23(30)26-19-22(12-14-31(26)36)29-9-6-8-28(35-29)21-11-13-24-25(18-21)27-17-20(2)38-33(27)37-16-15-34-32(24)37;1-20-12-14-29-26(16-20)27-18-22(13-15-30(27)36(29)23-8-4-3-5-9-23)28-19-35-31-17-21(2)37-32(31)24-10-6-7-11-25(24)33(35)34-28;33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;1-18-17-32-30-23-13-12-20(16-24(23)29-31(35(18)30)33-19(2)34(29)3)27-14-15-28(37-27)36-25-10-6-4-8-21(25)22-9-5-7-11-26(22)36;1-16-14-23-25(30-16)19-10-2-3-11-20(19)26-27-15-24(29(23)26)28-21-12-6-4-8-17(21)18-9-5-7-13-22(18)28;;;;;;/h1-9,11-20H;4-12,14-19H,3H2,1-2H3;3-10,12-19H,1-2H3;1-6,8-18H;4-12,14-17H,1-3H3;2-10,12-15H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyGYTVYOSRBAUWEI-UHFFFAOYSA-N
MW4108.77 g/mol
LogP50.11
Rot. Bonds12

About CID 158466648

CID 158466648 (PubChem CID 158466648) has the molecular formula C191H119F3Ir6N22O3S4-6 and a molecular weight of 4108.77 g/mol.

Molecular Properties

Compound NameCID 158466648
PubChem CID158466648
Molecular FormulaC191H119F3Ir6N22O3S4-6
Molecular Weight4108.77 g/mol
Exact Mass4110.65
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1cc2c(s1)c1ccc[c-]c1c1ncc(-n3c4ccccc4c4ccccc43)n21.Cc1ccc2c(c1)c1cc(-c3cn4c5cc(C)sc5c5ccc[c-]c5c4n3)ccc1n2-c1ccccc1.Cc1nc2c(c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)s4)c[c-]c3c3ncc(C)n32)n1C.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21
InChIInChI=1S/C36H19N4O2.C33H23N4S.C33H22N3S.C32H17F3N3O.C31H22N5S.C26H16N3S.6Ir/c1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;1-3-36-30-10-5-4-7-23(30)26-19-22(12-14-31(26)36)29-9-6-8-28(35-29)21-11-13-24-25(18-21)27-17-20(2)38-33(27)37-16-15-34-32(24)37;1-20-12-14-29-26(16-20)27-18-22(13-15-30(27)36(29)23-8-4-3-5-9-23)28-19-35-31-17-21(2)37-32(31)24-10-6-7-11-25(24)33(35)34-28;33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;1-18-17-32-30-23-13-12-20(16-24(23)29-31(35(18)30)33-19(2)34(29)3)27-14-15-28(37-27)36-25-10-6-4-8-21(25)22-9-5-7-11-26(22)36;1-16-14-23-25(30-16)19-10-2-3-11-20(19)26-27-15-24(29(23)26)28-21-12-6-4-8-17(21)18-9-5-7-13-22(18)28;;;;;;/h1-9,11-20H;4-12,14-19H,3H2,1-2H3;3-10,12-19H,1-2H3;1-6,8-18H;4-12,14-17H,1-3H3;2-10,12-15H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyGYTVYOSRBAUWEI-UHFFFAOYSA-N
XLogP50.11
TPSA216.40 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004108.77
LogP ≤ 550.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158466648?
The IUPAC name of CID 158466648 (CID 158466648) is not available.
What is the SMILES notation for CID 158466648?
The canonical SMILES for CID 158466648 is CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1cc2c(s1)c1ccc[c-]c1c1ncc(-n3c4ccccc4c4ccccc43)n21.Cc1ccc2c(c1)c1cc(-c3cn4c5cc(C)sc5c5ccc[c-]c5c4n3)ccc1n2-c1ccccc1.Cc1nc2c(c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)s4)c[c-]c3c3ncc(C)n32)n1C.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21.
What is the InChIKey of CID 158466648?
The InChIKey is GYTVYOSRBAUWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N4O2.C33H23N4S.C33H22N3S.C32H17F3N3O.C31H22N5S.C26H16N3S.6Ir/c1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;1-3-36-30-10-5-4-7-23(30)26-19-22(12-14-31(26)36)29-9-6-8-28(35-29)21-11-13-24-25(18-21)27-17-20(2)38-33(27)37-16-15-34-32(24)37;1-20-12-14-29-26(16-20)27-18-22(13-15-30(27)36(29)23-8-4-3-5-9-23)28-19-35-31-17-21(2)37-32(31)24-10-6-7-11-25(24)33(35)34-28;33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;1-18-17-32-30-23-13-12-20(16-24(23)29-31(35(18)30)33-19(2)34(29)3)27-14-15-28(37-27)36-25-10-6-4-8-21(25)22-9-5-7-11-26(22)36;1-16-14-23-25(30-16)19-10-2-3-11-20(19)26-27-15-24(29(23)26)28-21-12-6-4-8-17(21)18-9-5-7-13-22(18)28;;;;;;/h1-9,11-20H;4-12,14-19H,3H2,1-2H3;3-10,12-19H,1-2H3;1-6,8-18H;4-12,14-17H,1-3H3;2-10,12-15H,1H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 158466648?
CID 158466648 has a molecular weight of 4108.77 g/mol, XLogP of 50.11, 12 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158466648 is sourced from PubChem (CID 158466648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).