(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene

C34H34FN8O+ — CID 176852444

IUPAC(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
SMILESCn1nc2nc1-c1cc(ccn1)Oc1c(F)cc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCC[C@]2(C)C1=CC=[C+]C=C1
InChIInChI=1S/C34H34FN8O/c1-33(2)14-8-9-15-34(3,22-10-6-5-7-11-22)32-38-31(42(4)40-32)28-18-23(12-16-37-28)44-30-25(20-43-21-29(33)39-41-43)24-13-17-36-27(24)19-26(30)35/h6-7,10-13,16-19,21,36H,8-9,14-15,20H2,1-4H3/q+1/t34-/m1/s1
InChIKeyQXYBLQPKCHRHMJ-UUWRZZSWSA-N
MW589.70 g/mol
LogP6.89
Rot. Bonds1

About (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene

(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene (PubChem CID 176852444) has the molecular formula C34H34FN8O+ and a molecular weight of 589.70 g/mol. Its IUPAC name is (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene.

Molecular Properties

Compound Name(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
PubChem CID176852444
Molecular FormulaC34H34FN8O+
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
SMILESCn1nc2nc1-c1cc(ccn1)Oc1c(F)cc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCC[C@]2(C)C1=CC=[C+]C=C1
InChIInChI=1S/C34H34FN8O/c1-33(2)14-8-9-15-34(3,22-10-6-5-7-11-22)32-38-31(42(4)40-32)28-18-23(12-16-37-28)44-30-25(20-43-21-29(33)39-41-43)24-13-17-36-27(24)19-26(30)35/h6-7,10-13,16-19,21,36H,8-9,14-15,20H2,1-4H3/q+1/t34-/m1/s1
InChIKeyQXYBLQPKCHRHMJ-UUWRZZSWSA-N
XLogP6.89
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene with MolForge

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168271257
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168279197
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168280914
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168296886
7-[[1-[[3-(2,3-dihydro-1H-isoindol-4-yloxy)phenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126649682
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471655
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471692
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471769
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471814
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471841
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-phenylmethoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 142471893

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?
The IUPAC name of (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene (CID 176852444) is (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene.
What is the SMILES notation for (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?
The canonical SMILES for (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene is Cn1nc2nc1-c1cc(ccn1)Oc1c(F)cc3[nH]ccc3c1Cn1cc(nn1)C(C)(C)CCCC[C@]2(C)C1=CC=[C+]C=C1.
What is the InChIKey of (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?
The InChIKey is QXYBLQPKCHRHMJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H34FN8O/c1-33(2)14-8-9-15-34(3,22-10-6-5-7-11-22)32-38-31(42(4)40-32)28-18-23(12-16-37-28)44-30-25(20-43-21-29(33)39-41-43)24-13-17-36-27(24)19-26(30)35/h6-7,10-13,16-19,21,36H,8-9,14-15,20H2,1-4H3/q+1/t34-/m1/s1.
What are the key properties of (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?
(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene has a molecular weight of 589.70 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene is sourced from PubChem (CID 176852444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).