CID 159485479

C191H110F9Ir6N19OS7-6 — CID 159485479

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6ccccc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1ccccc21
InChIInChI=1S/C38H22N3OS.C32H17F3N3S.C32H21N4S.C32H20N3S.C29H16N3S2.C28H14F6N3S.6Ir/c1-22-18-30-37(43-22)27-10-3-6-12-32(27)41-34(21-39-38(30)41)23-14-16-33-28(19-23)25-8-2-5-11-31(25)40(33)24-15-17-36-29(20-24)26-9-4-7-13-35(26)42-36;33-32(34,35)38-28-8-4-1-5-22(28)25-17-21(13-14-29(25)38)19-9-11-20(12-10-19)26-18-37-27-7-3-2-6-23(27)30-24(15-16-39-30)31(37)36-26;1-2-35-27-12-5-3-8-21(27)23-18-20(14-15-29(23)35)25-10-7-11-26(34-25)31-30-22-9-4-6-13-28(22)36-17-16-33-32(36)24(30)19-37-31;1-2-8-23(9-3-1)35-29-13-7-4-10-24(29)27-19-21(14-15-30(27)35)18-22-20-34-28-12-6-5-11-25(28)31-26(16-17-36-31)32(34)33-22;1-5-11-23-18(7-1)19-8-2-6-12-24(19)32(23)26-14-13-25(34-26)28-27-20-9-3-4-10-22(20)31-16-15-30-29(31)21(27)17-33-28;29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;;;;;;/h2-17,19-21H,1H3;1-14,16-18H;3-18H,2H2,1H3;1-15,17,19-20H,18H2;1-16H;1-12,14-15H;;;;;;/q6*-1;;;;;;
InChIKeyQEHSICXSLCKJCZ-UHFFFAOYSA-N
MW4235.87 g/mol
LogP53.24
Rot. Bonds14

About CID 159485479

CID 159485479 (PubChem CID 159485479) has the molecular formula C191H110F9Ir6N19OS7-6 and a molecular weight of 4235.87 g/mol.

Molecular Properties

Compound NameCID 159485479
PubChem CID159485479
Molecular FormulaC191H110F9Ir6N19OS7-6
Molecular Weight4235.87 g/mol
Exact Mass4237.49
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6ccccc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1ccccc21
InChIInChI=1S/C38H22N3OS.C32H17F3N3S.C32H21N4S.C32H20N3S.C29H16N3S2.C28H14F6N3S.6Ir/c1-22-18-30-37(43-22)27-10-3-6-12-32(27)41-34(21-39-38(30)41)23-14-16-33-28(19-23)25-8-2-5-11-31(25)40(33)24-15-17-36-29(20-24)26-9-4-7-13-35(26)42-36;33-32(34,35)38-28-8-4-1-5-22(28)25-17-21(13-14-29(25)38)19-9-11-20(12-10-19)26-18-37-27-7-3-2-6-23(27)30-24(15-16-39-30)31(37)36-26;1-2-35-27-12-5-3-8-21(27)23-18-20(14-15-29(23)35)25-10-7-11-26(34-25)31-30-22-9-4-6-13-28(22)36-17-16-33-32(36)24(30)19-37-31;1-2-8-23(9-3-1)35-29-13-7-4-10-24(29)27-19-21(14-15-30(27)35)18-22-20-34-28-12-6-5-11-25(28)31-26(16-17-36-31)32(34)33-22;1-5-11-23-18(7-1)19-8-2-6-12-24(19)32(23)26-14-13-25(34-26)28-27-20-9-3-4-10-22(20)31-16-15-30-29(31)21(27)17-33-28;29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;;;;;;/h2-17,19-21H,1H3;1-14,16-18H;3-18H,2H2,1H3;1-15,17,19-20H,18H2;1-16H;1-12,14-15H;;;;;;/q6*-1;;;;;;
InChIKeyQEHSICXSLCKJCZ-UHFFFAOYSA-N
XLogP53.24
TPSA159.41 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004235.87
LogP ≤ 553.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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 159485479?
The IUPAC name of CID 159485479 (CID 159485479) is not available.
What is the SMILES notation for CID 159485479?
The canonical SMILES for CID 159485479 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1ccccc1n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6ccccc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 159485479?
The InChIKey is QEHSICXSLCKJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N3OS.C32H17F3N3S.C32H21N4S.C32H20N3S.C29H16N3S2.C28H14F6N3S.6Ir/c1-22-18-30-37(43-22)27-10-3-6-12-32(27)41-34(21-39-38(30)41)23-14-16-33-28(19-23)25-8-2-5-11-31(25)40(33)24-15-17-36-29(20-24)26-9-4-7-13-35(26)42-36;33-32(34,35)38-28-8-4-1-5-22(28)25-17-21(13-14-29(25)38)19-9-11-20(12-10-19)26-18-37-27-7-3-2-6-23(27)30-24(15-16-39-30)31(37)36-26;1-2-35-27-12-5-3-8-21(27)23-18-20(14-15-29(23)35)25-10-7-11-26(34-25)31-30-22-9-4-6-13-28(22)36-17-16-33-32(36)24(30)19-37-31;1-2-8-23(9-3-1)35-29-13-7-4-10-24(29)27-19-21(14-15-30(27)35)18-22-20-34-28-12-6-5-11-25(28)31-26(16-17-36-31)32(34)33-22;1-5-11-23-18(7-1)19-8-2-6-12-24(19)32(23)26-14-13-25(34-26)28-27-20-9-3-4-10-22(20)31-16-15-30-29(31)21(27)17-33-28;29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;;;;;;/h2-17,19-21H,1H3;1-14,16-18H;3-18H,2H2,1H3;1-15,17,19-20H,18H2;1-16H;1-12,14-15H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159485479?
CID 159485479 has a molecular weight of 4235.87 g/mol, XLogP of 53.24, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159485479 is sourced from PubChem (CID 159485479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).