CID 162214132

C214H136F6Ir6N26S6-6 — CID 162214132

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(-c6ccccc6)sc4c4ccnn54)n3)ccc21.Cc1cc(C)c(-n2ncc3c4cc(Cn5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c32)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.Cc1ccc(-n2c3ccccc3c3cc(-c4c[c-]c5c(c4)c4cn(-c6ccccc6)nc4c4ccnn54)ccc32)s1.Cc1ccc2c(c1)c1cc(Cc3cc4c5sc(-c6ccccc6)nc5c5ccc[c-]c5n4n3)ccc1n2-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12
InChIInChI=1S/C40H22N5S2.2C38H25N4S.C35H22N5S.C34H26N5.C29H16F6N3S.6Ir/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)43(30)37-20-19-36(46-37)24-17-18-34-29(23-24)38-39(35-21-22-41-45(34)35)47-40(42-38)44-32-15-7-3-11-27(32)28-12-4-8-16-33(28)44;1-24-16-18-32-30(20-24)31-22-25(17-19-33(31)41(32)28-12-6-3-7-13-28)21-27-23-35-37-36(29-14-8-9-15-34(29)42(35)40-27)39-38(43-37)26-10-4-2-5-11-26;1-2-41-33-14-7-6-11-27(33)28-21-25(15-17-34(28)41)31-12-8-13-32(40-31)26-16-18-35-29(22-26)30-23-37(24-9-4-3-5-10-24)43-38(30)36-19-20-39-42(35)36;1-22-11-16-34(41-22)39-30-10-6-5-9-26(30)27-19-23(12-14-31(27)39)24-13-15-32-28(20-24)29-21-38(25-7-3-2-4-8-25)37-35(29)33-17-18-36-40(32)33;1-21-16-22(2)33(23(3)17-21)39-34-28(19-36-39)27-18-24(12-13-31(27)38-32(34)14-15-35-38)20-37-29-10-6-4-8-25(29)26-9-5-7-11-30(26)37;1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37;;;;;;/h1-17,19-23H;2-14,16-20,22-23H,21H2,1H3;3-17,19-23H,2H2,1H3;2-14,16-21H,1H3;4-12,14-19H,20H2,1-3H3;2-12,14-15H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyDWSNUFHHIYXRIM-UHFFFAOYSA-N
MW4531.32 g/mol
LogP55.65
Rot. Bonds19

About CID 162214132

CID 162214132 (PubChem CID 162214132) has the molecular formula C214H136F6Ir6N26S6-6 and a molecular weight of 4531.32 g/mol.

Molecular Properties

Compound NameCID 162214132
PubChem CID162214132
Molecular FormulaC214H136F6Ir6N26S6-6
Molecular Weight4531.32 g/mol
Exact Mass4532.75
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(-c6ccccc6)sc4c4ccnn54)n3)ccc21.Cc1cc(C)c(-n2ncc3c4cc(Cn5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c32)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.Cc1ccc(-n2c3ccccc3c3cc(-c4c[c-]c5c(c4)c4cn(-c6ccccc6)nc4c4ccnn54)ccc32)s1.Cc1ccc2c(c1)c1cc(Cc3cc4c5sc(-c6ccccc6)nc5c5ccc[c-]c5n4n3)ccc1n2-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12
InChIInChI=1S/C40H22N5S2.2C38H25N4S.C35H22N5S.C34H26N5.C29H16F6N3S.6Ir/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)43(30)37-20-19-36(46-37)24-17-18-34-29(23-24)38-39(35-21-22-41-45(34)35)47-40(42-38)44-32-15-7-3-11-27(32)28-12-4-8-16-33(28)44;1-24-16-18-32-30(20-24)31-22-25(17-19-33(31)41(32)28-12-6-3-7-13-28)21-27-23-35-37-36(29-14-8-9-15-34(29)42(35)40-27)39-38(43-37)26-10-4-2-5-11-26;1-2-41-33-14-7-6-11-27(33)28-21-25(15-17-34(28)41)31-12-8-13-32(40-31)26-16-18-35-29(22-26)30-23-37(24-9-4-3-5-10-24)43-38(30)36-19-20-39-42(35)36;1-22-11-16-34(41-22)39-30-10-6-5-9-26(30)27-19-23(12-14-31(27)39)24-13-15-32-28(20-24)29-21-38(25-7-3-2-4-8-25)37-35(29)33-17-18-36-40(32)33;1-21-16-22(2)33(23(3)17-21)39-34-28(19-36-39)27-18-24(12-13-31(27)38-32(34)14-15-35-38)20-37-29-10-6-4-8-25(29)26-9-5-7-11-30(26)37;1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37;;;;;;/h1-17,19-23H;2-14,16-20,22-23H,21H2,1H3;3-17,19-23H,2H2,1H3;2-14,16-21H,1H3;4-12,14-19H,20H2,1-3H3;2-12,14-15H,1H3;;;;;;/q6*-1;;;;;;
InChIKeyDWSNUFHHIYXRIM-UHFFFAOYSA-N
XLogP55.65
TPSA212.62 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004531.32
LogP ≤ 555.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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 162214132?
The IUPAC name of CID 162214132 (CID 162214132) is not available.
What is the SMILES notation for CID 162214132?
The canonical SMILES for CID 162214132 is CCn1c2ccccc2c2cc(-c3cccc(-c4c[c-]c5c(c4)c4cc(-c6ccccc6)sc4c4ccnn54)n3)ccc21.Cc1cc(C)c(-n2ncc3c4cc(Cn5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c32)c(C)c1.Cc1cc2c3ccc[c-]c3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.Cc1ccc(-n2c3ccccc3c3cc(-c4c[c-]c5c(c4)c4cn(-c6ccccc6)nc4c4ccnn54)ccc32)s1.Cc1ccc2c(c1)c1cc(Cc3cc4c5sc(-c6ccccc6)nc5c5ccc[c-]c5n4n3)ccc1n2-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12.
What is the InChIKey of CID 162214132?
The InChIKey is DWSNUFHHIYXRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N5S2.2C38H25N4S.C35H22N5S.C34H26N5.C29H16F6N3S.6Ir/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)43(30)37-20-19-36(46-37)24-17-18-34-29(23-24)38-39(35-21-22-41-45(34)35)47-40(42-38)44-32-15-7-3-11-27(32)28-12-4-8-16-33(28)44;1-24-16-18-32-30(20-24)31-22-25(17-19-33(31)41(32)28-12-6-3-7-13-28)21-27-23-35-37-36(29-14-8-9-15-34(29)42(35)40-27)39-38(43-37)26-10-4-2-5-11-26;1-2-41-33-14-7-6-11-27(33)28-21-25(15-17-34(28)41)31-12-8-13-32(40-31)26-16-18-35-29(22-26)30-23-37(24-9-4-3-5-10-24)43-38(30)36-19-20-39-42(35)36;1-22-11-16-34(41-22)39-30-10-6-5-9-26(30)27-19-23(12-14-31(27)39)24-13-15-32-28(20-24)29-21-38(25-7-3-2-4-8-25)37-35(29)33-17-18-36-40(32)33;1-21-16-22(2)33(23(3)17-21)39-34-28(19-36-39)27-18-24(12-13-31(27)38-32(34)14-15-35-38)20-37-29-10-6-4-8-25(29)26-9-5-7-11-30(26)37;1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37;;;;;;/h1-17,19-23H;2-14,16-20,22-23H,21H2,1H3;3-17,19-23H,2H2,1H3;2-14,16-21H,1H3;4-12,14-19H,20H2,1-3H3;2-12,14-15H,1H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 162214132?
CID 162214132 has a molecular weight of 4531.32 g/mol, XLogP of 55.65, 19 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162214132 is sourced from PubChem (CID 162214132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).