CID 159357888

C284H180F6Ir8N32OS8-8 — CID 159357888

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(-c2ccc3c(c2)c2ccccc2n3C)cc1.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].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12.[c-]1cccc2c3ccsc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.[c-]1cccc2c3ccsc3c3ccnn3c12
InChIInChI=1S/C40H22N5S2.2C38H25N4S.C37H20N3OS.C35H22N5S.C34H26N5.C29H16F6N3S.C20H17N.C13H7N2S.8Ir/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;1-4-10-31-25(8-1)28-19-22(30-21-38-40-33-11-5-2-7-24(33)27-17-18-42-37(27)36(30)40)13-15-32(28)39(31)23-14-16-35-29(20-23)26-9-3-6-12-34(26)41-35;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;1-14-7-9-15(10-8-14)16-11-12-20-18(13-16)17-5-3-4-6-19(17)21(20)2;1-2-4-11-9(3-1)10-6-8-16-13(10)12-5-7-14-15(11)12;;;;;;;;/h1-17,19-23H;2-14,16-20,22-23H,21H2,1H3;3-17,19-23H,2H2,1H3;1-10,12-21H;2-14,16-21H,1H3;4-12,14-19H,20H2,1-3H3;2-12,14-15H,1H3;3-13H,1-2H3;1-3,5-8H;;;;;;;;/q7*-1;;-1;;;;;;;;
InChIKeyYXRKGFQDPFKAQK-UHFFFAOYSA-N
MW5965.05 g/mol
LogP74.62
Rot. Bonds22

About CID 159357888

CID 159357888 (PubChem CID 159357888) has the molecular formula C284H180F6Ir8N32OS8-8 and a molecular weight of 5965.05 g/mol.

Molecular Properties

Compound NameCID 159357888
PubChem CID159357888
Molecular FormulaC284H180F6Ir8N32OS8-8
Molecular Weight5965.05 g/mol
Exact Mass5966.98
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(-c2ccc3c(c2)c2ccccc2n3C)cc1.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].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12.[c-]1cccc2c3ccsc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.[c-]1cccc2c3ccsc3c3ccnn3c12
InChIInChI=1S/C40H22N5S2.2C38H25N4S.C37H20N3OS.C35H22N5S.C34H26N5.C29H16F6N3S.C20H17N.C13H7N2S.8Ir/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;1-4-10-31-25(8-1)28-19-22(30-21-38-40-33-11-5-2-7-24(33)27-17-18-42-37(27)36(30)40)13-15-32(28)39(31)23-14-16-35-29(20-23)26-9-3-6-12-34(26)41-35;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;1-14-7-9-15(10-8-14)16-11-12-20-18(13-16)17-5-3-4-6-19(17)21(20)2;1-2-4-11-9(3-1)10-6-8-16-13(10)12-5-7-14-15(11)12;;;;;;;;/h1-17,19-23H;2-14,16-20,22-23H,21H2,1H3;3-17,19-23H,2H2,1H3;1-10,12-21H;2-14,16-21H,1H3;4-12,14-19H,20H2,1-3H3;2-12,14-15H,1H3;3-13H,1-2H3;1-3,5-8H;;;;;;;;/q7*-1;;-1;;;;;;;;
InChIKeyYXRKGFQDPFKAQK-UHFFFAOYSA-N
XLogP74.62
TPSA270.22 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds22
Heavy Atoms339
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005965.05
LogP ≤ 574.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

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Frequently Asked Questions

What is the IUPAC name of CID 159357888?
The IUPAC name of CID 159357888 (CID 159357888) is not available.
What is the SMILES notation for CID 159357888?
The canonical SMILES for CID 159357888 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(-c2ccc3c(c2)c2ccccc2n3C)cc1.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].[Ir].[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12.[c-]1cccc2c3ccsc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.[c-]1cccc2c3ccsc3c3ccnn3c12.
What is the InChIKey of CID 159357888?
The InChIKey is YXRKGFQDPFKAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N5S2.2C38H25N4S.C37H20N3OS.C35H22N5S.C34H26N5.C29H16F6N3S.C20H17N.C13H7N2S.8Ir/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;1-4-10-31-25(8-1)28-19-22(30-21-38-40-33-11-5-2-7-24(33)27-17-18-42-37(27)36(30)40)13-15-32(28)39(31)23-14-16-35-29(20-23)26-9-3-6-12-34(26)41-35;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;1-14-7-9-15(10-8-14)16-11-12-20-18(13-16)17-5-3-4-6-19(17)21(20)2;1-2-4-11-9(3-1)10-6-8-16-13(10)12-5-7-14-15(11)12;;;;;;;;/h1-17,19-23H;2-14,16-20,22-23H,21H2,1H3;3-17,19-23H,2H2,1H3;1-10,12-21H;2-14,16-21H,1H3;4-12,14-19H,20H2,1-3H3;2-12,14-15H,1H3;3-13H,1-2H3;1-3,5-8H;;;;;;;;/q7*-1;;-1;;;;;;;;.
What are the key properties of CID 159357888?
CID 159357888 has a molecular weight of 5965.05 g/mol, XLogP of 74.62, 22 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159357888 is sourced from PubChem (CID 159357888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).