CID 157121282

C156H113F36Ir4N41OS-20 — CID 157121282

IUPAC—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Sc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H23F6N5.C26H18F6N4.C23H12F6N4O.C23H12F6N4S.4C13H12F3N6.4Ir/c1-17-8-10-24-22(14-17)23-15-21(31(33,34)35)9-11-25(23)42(24)27-6-5-7-28(39-27)43(29-16-26(40-41-29)32(36,37)38)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(25(27,28)29)8-10-19(17)36(18)23-6-4-5-20(33-23)24(2,3)21-13-22(35-34-21)26(30,31)32;2*1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;4*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2*2-7,9-11H,1H3;4*3-4,6-9H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeyPDPBTNDACKUYTH-UHFFFAOYSA-N
MW4062.77 g/mol
LogP37.90
Rot. Bonds21

About CID 157121282

CID 157121282 (PubChem CID 157121282) has the molecular formula C156H113F36Ir4N41OS-20 and a molecular weight of 4062.77 g/mol.

Molecular Properties

Compound NameCID 157121282
PubChem CID157121282
Molecular FormulaC156H113F36Ir4N41OS-20
Molecular Weight4062.77 g/mol
Exact Mass4063.78
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Sc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C32H23F6N5.C26H18F6N4.C23H12F6N4O.C23H12F6N4S.4C13H12F3N6.4Ir/c1-17-8-10-24-22(14-17)23-15-21(31(33,34)35)9-11-25(23)42(24)27-6-5-7-28(39-27)43(29-16-26(40-41-29)32(36,37)38)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(25(27,28)29)8-10-19(17)36(18)23-6-4-5-20(33-23)24(2,3)21-13-22(35-34-21)26(30,31)32;2*1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;4*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2*2-7,9-11H,1H3;4*3-4,6-9H,1-2H3;;;;/q4*-2;4*-3;;;;
InChIKeyPDPBTNDACKUYTH-UHFFFAOYSA-N
XLogP37.90
TPSA342.43 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004062.77
LogP ≤ 537.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

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Frequently Asked Questions

What is the IUPAC name of CID 157121282?
The IUPAC name of CID 157121282 (CID 157121282) is not available.
What is the SMILES notation for CID 157121282?
The canonical SMILES for CID 157121282 is CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(C(C)(C)c2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Oc2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Sc2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157121282?
The InChIKey is PDPBTNDACKUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N5.C26H18F6N4.C23H12F6N4O.C23H12F6N4S.4C13H12F3N6.4Ir/c1-17-8-10-24-22(14-17)23-15-21(31(33,34)35)9-11-25(23)42(24)27-6-5-7-28(39-27)43(29-16-26(40-41-29)32(36,37)38)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(25(27,28)29)8-10-19(17)36(18)23-6-4-5-20(33-23)24(2,3)21-13-22(35-34-21)26(30,31)32;2*1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;4*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2*2-7,9-11H,1H3;4*3-4,6-9H,1-2H3;;;;/q4*-2;4*-3;;;;.
What are the key properties of CID 157121282?
CID 157121282 has a molecular weight of 4062.77 g/mol, XLogP of 37.90, 21 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157121282 is sourced from PubChem (CID 157121282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).