16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene

C27H12F6N6 — CID 126608669

IUPAC16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
SMILESCc1ccc2nc3c4nc5ccc(C(F)(F)F)cc5nc4c4nc5cc(C(F)(F)F)ccc5nc4c3nc2c1
InChIInChI=1S/C27H12F6N6/c1-11-2-5-14-17(8-11)37-23-20(34-14)21-24(38-18-9-12(26(28,29)30)3-6-15(18)35-21)25-22(23)36-16-7-4-13(27(31,32)33)10-19(16)39-25/h2-10H,1H3
InChIKeyPKNUSJOUNUOMAF-UHFFFAOYSA-N
MW534.42 g/mol
LogP7.32
Rot. Bonds

About 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene

16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene (PubChem CID 126608669) has the molecular formula C27H12F6N6 and a molecular weight of 534.42 g/mol. Its IUPAC name is 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene.

Molecular Properties

Compound Name16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
PubChem CID126608669
Molecular FormulaC27H12F6N6
Molecular Weight534.42 g/mol
Exact Mass534.10
IUPAC Name16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
SMILESCc1ccc2nc3c4nc5ccc(C(F)(F)F)cc5nc4c4nc5cc(C(F)(F)F)ccc5nc4c3nc2c1
InChIInChI=1S/C27H12F6N6/c1-11-2-5-14-17(8-11)37-23-20(34-14)21-24(38-18-9-12(26(28,29)30)3-6-15(18)35-21)25-22(23)36-16-7-4-13(27(31,32)33)10-19(16)39-25/h2-10H,1H3
InChIKeyPKNUSJOUNUOMAF-UHFFFAOYSA-N
XLogP7.32
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene with MolForge

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Related Compounds

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CID 58462211
7-methyl-2,13-dinaphthalen-1-yl-18-(trifluoromethyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16(21),17,19-decaene
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4-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline
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6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene?
The IUPAC name of 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene (CID 126608669) is 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene.
What is the SMILES notation for 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene?
The canonical SMILES for 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene is Cc1ccc2nc3c4nc5ccc(C(F)(F)F)cc5nc4c4nc5cc(C(F)(F)F)ccc5nc4c3nc2c1.
What is the InChIKey of 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene?
The InChIKey is PKNUSJOUNUOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F6N6/c1-11-2-5-14-17(8-11)37-23-20(34-14)21-24(38-18-9-12(26(28,29)30)3-6-15(18)35-21)25-22(23)36-16-7-4-13(27(31,32)33)10-19(16)39-25/h2-10H,1H3.
What are the key properties of 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene?
16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene has a molecular weight of 534.42 g/mol, XLogP of 7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-6,27-bis(trifluoromethyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene is sourced from PubChem (CID 126608669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).