1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium

C37H35IrN2S- — CID 58400880

IUPAC1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc(C2CCCCC2)c2c1sc1ccccc12
InChIInChI=1S/C37H35N2S.Ir/c1-4-14-25(15-5-1)29-24-30(26-16-6-2-7-17-26)35(36-34(29)28-20-10-13-23-33(28)40-36)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;/h3,8-13,18,20-26H,1-2,4-7,14-17H2;/q-1;
InChIKeyIQIBAQUREADYNS-UHFFFAOYSA-N
MW731.99 g/mol
LogP10.95
Rot. Bonds4

About 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium

1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium (PubChem CID 58400880) has the molecular formula C37H35IrN2S- and a molecular weight of 731.99 g/mol. Its IUPAC name is 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium.

Molecular Properties

Compound Name1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium
PubChem CID58400880
Molecular FormulaC37H35IrN2S-
Molecular Weight731.99 g/mol
Exact Mass732.22
IUPAC Name1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc(C2CCCCC2)c2c1sc1ccccc12
InChIInChI=1S/C37H35N2S.Ir/c1-4-14-25(15-5-1)29-24-30(26-16-6-2-7-17-26)35(36-34(29)28-20-10-13-23-33(28)40-36)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;/h3,8-13,18,20-26H,1-2,4-7,14-17H2;/q-1;
InChIKeyIQIBAQUREADYNS-UHFFFAOYSA-N
XLogP10.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.99
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-(4-phenylquinazolin-2-yl)-14H-benzo[c]benzo[4,5]thieno[2,3-a]carbazole
CID 89712268
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
9-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
CID 118634449
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722
3-[9-[4-(6-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276740
5-Dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340764
2-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-2-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 121419643
7-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-4-yl]-10-phenylindolo[1,2-a]benzimidazole
CID 121419645
5-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 121419654
5-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 121419655
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
13-Dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
CID 134410556

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium?
The IUPAC name of 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium (CID 58400880) is 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium.
What is the SMILES notation for 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium?
The canonical SMILES for 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium is [Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1c(C2CCCCC2)cc(C2CCCCC2)c2c1sc1ccccc12.
What is the InChIKey of 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium?
The InChIKey is IQIBAQUREADYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N2S.Ir/c1-4-14-25(15-5-1)29-24-30(26-16-6-2-7-17-26)35(36-34(29)28-20-10-13-23-33(28)40-36)39-32-22-12-11-21-31(32)38-37(39)27-18-8-3-9-19-27;/h3,8-13,18,20-26H,1-2,4-7,14-17H2;/q-1;.
What are the key properties of 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium?
1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium has a molecular weight of 731.99 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dicyclohexyldibenzothiophen-4-yl)-2-phenylbenzimidazole;iridium is sourced from PubChem (CID 58400880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).