4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C158H170F16Ir4N8O8S-4 — CID 159962445

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(C)(F)C(F)(F)F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccc(F)cc4cc23)[c-]c2ccccc12.CC(F)(c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H23F4N2.C28H19F6N2.C26H19F2N2.C23H13F4N2S.4C13H24O2.4Ir/c1-27(2,3)23-15-19(13-17-9-5-7-11-20(17)23)25-22-14-18-10-6-8-12-21(18)24(26(22)35-16-34-25)28(4,30)29(31,32)33;1-26(2,3)22-13-17(10-15-6-4-5-7-19(15)22)24-21-12-16-11-18(27(29,30)31)8-9-20(16)23(28(32,33)34)25(21)36-14-35-24;1-26(2,3)22-13-17(10-15-6-4-5-7-19(15)22)24-21-12-16-11-18(27)8-9-20(16)23(28)25(21)30-14-29-24;1-22(24,23(25,26)27)19-15-8-4-2-6-13(15)10-16-20(28-12-29-21(16)19)18-11-14-7-3-5-9-17(14)30-18;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h5-12,14-16H,1-4H3;4-9,11-14H,1-3H3;4-9,11-14H,1-3H3;2-10,12H,1H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyBAFYXZNYVHHRGX-UHFFFAOYSA-N
MW3414.05 g/mol
LogP46.85
Rot. Bonds34

About 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 159962445) has the molecular formula C158H170F16Ir4N8O8S-4 and a molecular weight of 3414.05 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
PubChem CID159962445
Molecular FormulaC158H170F16Ir4N8O8S-4
Molecular Weight3414.05 g/mol
Exact Mass3415.11
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(C)(F)C(F)(F)F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccc(F)cc4cc23)[c-]c2ccccc12.CC(F)(c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H23F4N2.C28H19F6N2.C26H19F2N2.C23H13F4N2S.4C13H24O2.4Ir/c1-27(2,3)23-15-19(13-17-9-5-7-11-20(17)23)25-22-14-18-10-6-8-12-21(18)24(26(22)35-16-34-25)28(4,30)29(31,32)33;1-26(2,3)22-13-17(10-15-6-4-5-7-19(15)22)24-21-12-16-11-18(27(29,30)31)8-9-20(16)23(28(32,33)34)25(21)36-14-35-24;1-26(2,3)22-13-17(10-15-6-4-5-7-19(15)22)24-21-12-16-11-18(27)8-9-20(16)23(28)25(21)30-14-29-24;1-22(24,23(25,26)27)19-15-8-4-2-6-13(15)10-16-20(28-12-29-21(16)19)18-11-14-7-3-5-9-17(14)30-18;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h5-12,14-16H,1-4H3;4-9,11-14H,1-3H3;4-9,11-14H,1-3H3;2-10,12H,1H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyBAFYXZNYVHHRGX-UHFFFAOYSA-N
XLogP46.85
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003414.05
LogP ≤ 546.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 159962445) is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is CC(C)(C)c1cc(-c2ncnc3c(C(C)(F)C(F)(F)F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccc(C(F)(F)F)cc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccc(F)cc4cc23)[c-]c2ccccc12.CC(F)(c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The InChIKey is BAFYXZNYVHHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N2.C28H19F6N2.C26H19F2N2.C23H13F4N2S.4C13H24O2.4Ir/c1-27(2,3)23-15-19(13-17-9-5-7-11-20(17)23)25-22-14-18-10-6-8-12-21(18)24(26(22)35-16-34-25)28(4,30)29(31,32)33;1-26(2,3)22-13-17(10-15-6-4-5-7-19(15)22)24-21-12-16-11-18(27(29,30)31)8-9-20(16)23(28(32,33)34)25(21)36-14-35-24;1-26(2,3)22-13-17(10-15-6-4-5-7-19(15)22)24-21-12-16-11-18(27)8-9-20(16)23(28)25(21)30-14-29-24;1-22(24,23(25,26)27)19-15-8-4-2-6-13(15)10-16-20(28-12-29-21(16)19)18-11-14-7-3-5-9-17(14)30-18;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h5-12,14-16H,1-4H3;4-9,11-14H,1-3H3;4-9,11-14H,1-3H3;2-10,12H,1H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3414.05 g/mol, XLogP of 46.85, 34 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(1,1,1,2-tetrafluoropropan-2-yl)benzo[g]quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 159962445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).