(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]

C38H23F12N3 — CID 162578800

IUPAC(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]
SMILESFC1=CCC2=C3C=CC(C(F)(F)F)=CN3CC3=CC(F)=CCC3=C3C=CC(C(F)(F)F)=CN3[C@]3(C2=C1)C1C=C(F)C=CC1=C1C=CC(C(F)(F)F)=CN13
InChIInChI=1S/C38H23F12N3/c39-24-4-7-27-20(13-24)16-51-17-21(36(42,43)44)1-10-32(51)28-8-5-25(40)14-30(28)35(52-18-22(37(45,46)47)2-11-33(27)52)31-15-26(41)6-9-29(31)34-12-3-23(19-53(34)35)38(48,49)50/h1-6,9-15,17-19,31H,7-8,16H2/t31?,35-/m0/s1
InChIKeyGXNMBFTZMHOPHN-IKAUJVHPSA-N
MW749.60 g/mol
LogP10.83
Rot. Bonds

About (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]

(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene] (PubChem CID 162578800) has the molecular formula C38H23F12N3 and a molecular weight of 749.60 g/mol. Its IUPAC name is (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene].

Molecular Properties

Compound Name(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]
PubChem CID162578800
Molecular FormulaC38H23F12N3
Molecular Weight749.60 g/mol
Exact Mass749.17
IUPAC Name(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]
SMILESFC1=CCC2=C3C=CC(C(F)(F)F)=CN3CC3=CC(F)=CCC3=C3C=CC(C(F)(F)F)=CN3[C@]3(C2=C1)C1C=C(F)C=CC1=C1C=CC(C(F)(F)F)=CN13
InChIInChI=1S/C38H23F12N3/c39-24-4-7-27-20(13-24)16-51-17-21(36(42,43)44)1-10-32(51)28-8-5-25(40)14-30(28)35(52-18-22(37(45,46)47)2-11-33(27)52)31-15-26(41)6-9-29(31)34-12-3-23(19-53(34)35)38(48,49)50/h1-6,9-15,17-19,31H,7-8,16H2/t31?,35-/m0/s1
InChIKeyGXNMBFTZMHOPHN-IKAUJVHPSA-N
XLogP10.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.60
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene] with MolForge

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Related Compounds

12,12,13,13-Tetrafluoro-6,9,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573408
6,9,13,13,17-Pentamethyl-12,12-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573410
6,9,12,12,17-Pentamethyl-13,13-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573413
6,9,17-Trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573415
13,13-Difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573452
1-(6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-2,3-diethyl-4,5-dihydro-2H-benzimidazole
CID 166657708

Frequently Asked Questions

What is the IUPAC name of (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]?
The IUPAC name of (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene] (CID 162578800) is (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene].
What is the SMILES notation for (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]?
The canonical SMILES for (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene] is FC1=CCC2=C3C=CC(C(F)(F)F)=CN3CC3=CC(F)=CCC3=C3C=CC(C(F)(F)F)=CN3[C@]3(C2=C1)C1C=C(F)C=CC1=C1C=CC(C(F)(F)F)=CN13.
What is the InChIKey of (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]?
The InChIKey is GXNMBFTZMHOPHN-IKAUJVHPSA-N. The full InChI is InChI=1S/C38H23F12N3/c39-24-4-7-27-20(13-24)16-51-17-21(36(42,43)44)1-10-32(51)28-8-5-25(40)14-30(28)35(52-18-22(37(45,46)47)2-11-33(27)52)31-15-26(41)6-9-29(31)34-12-3-23(19-53(34)35)38(48,49)50/h1-6,9-15,17-19,31H,7-8,16H2/t31?,35-/m0/s1.
What are the key properties of (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]?
(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene] has a molecular weight of 749.60 g/mol, XLogP of 10.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene] is sourced from PubChem (CID 162578800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).