iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene

C53H30F3IrN3S-2 — CID 176784344

IUPACiridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
SMILESFC(F)(F)c1ccc2cc3c(cc2c1)sc1c(-c2nc4cccc5c6ccccc6c6ccccc6c6ccccc6n2c45)[c-]ccc13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C42H22F3N2S.C11H8N.Ir/c43-42(44,45)26-20-19-24-22-35-33-15-7-16-34(40(33)48-38(35)23-25(24)21-26)41-46-36-17-8-14-32-30-12-4-2-10-28(30)27-9-1-3-11-29(27)31-13-5-6-18-37(31)47(41)39(32)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-23H;1-6,8-9H;/q2*-1;
InChIKeyUPOPRASVQMQRRS-UHFFFAOYSA-N
MW990.12 g/mol
LogP15.06
Rot. Bonds2

About iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene

iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene (PubChem CID 176784344) has the molecular formula C53H30F3IrN3S-2 and a molecular weight of 990.12 g/mol. Its IUPAC name is iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
PubChem CID176784344
Molecular FormulaC53H30F3IrN3S-2
Molecular Weight990.12 g/mol
Exact Mass990.18
IUPAC Nameiridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene
SMILESFC(F)(F)c1ccc2cc3c(cc2c1)sc1c(-c2nc4cccc5c6ccccc6c6ccccc6c6ccccc6n2c45)[c-]ccc13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C42H22F3N2S.C11H8N.Ir/c43-42(44,45)26-20-19-24-22-35-33-15-7-16-34(40(33)48-38(35)23-25(24)21-26)41-46-36-17-8-14-32-30-12-4-2-10-28(30)27-9-1-3-11-29(27)31-13-5-6-18-37(31)47(41)39(32)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-23H;1-6,8-9H;/q2*-1;
InChIKeyUPOPRASVQMQRRS-UHFFFAOYSA-N
XLogP15.06
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.12
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene with MolForge

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Related Compounds

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22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250088
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
2-(3-Ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 121398030
2-(3-Ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 121405255
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818
20-[9-[4-(Trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123703510
14-[7,7-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-22-methyl-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123890507
20-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 132184366
5-Fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 134182650
19-[4,6-Bis(3-fluorophenyl)-1,3,5-triazin-2-yl]-12-thia-19-azaheptacyclo[15.11.0.02,14.05,13.06,11.018,26.020,25]octacosa-1(17),2(14),3,5(13),6,8,10,15,18(26),20,22,24,27-tridecaene
CID 134337933
6-(1-Phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]pyridin-3-yl]carbazole-3-carbonitrile
CID 134343622

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
The IUPAC name of iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene (CID 176784344) is iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene.
What is the SMILES notation for iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
The canonical SMILES for iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene is FC(F)(F)c1ccc2cc3c(cc2c1)sc1c(-c2nc4cccc5c6ccccc6c6ccccc6c6ccccc6n2c45)[c-]ccc13.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
The InChIKey is UPOPRASVQMQRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F3N2S.C11H8N.Ir/c43-42(44,45)26-20-19-24-22-35-33-15-7-16-34(40(33)48-38(35)23-25(24)21-26)41-46-36-17-8-14-32-30-12-4-2-10-28(30)27-9-1-3-11-29(27)31-13-5-6-18-37(31)47(41)39(32)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15,17-23H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene?
iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene has a molecular weight of 990.12 g/mol, XLogP of 15.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;21-[8-(trifluoromethyl)-3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene is sourced from PubChem (CID 176784344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).