14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate

C30H16F3NO3S — CID 166446550

IUPAC14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nc2ccc3ccc4ccc5ccccc5c4c3c2c2c1ccc1ccccc12)C(F)(F)F
InChIInChI=1S/C30H16F3NO3S/c31-30(32,33)38(35,36)37-29-23-15-13-18-6-2-4-8-22(18)27(23)28-24(34-29)16-14-20-12-11-19-10-9-17-5-1-3-7-21(17)25(19)26(20)28/h1-16H
InChIKeyZYKOHTAAEBCNKN-UHFFFAOYSA-N
MW527.52 g/mol
LogP8.23
Rot. Bonds2

About 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate

14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate (PubChem CID 166446550) has the molecular formula C30H16F3NO3S and a molecular weight of 527.52 g/mol. Its IUPAC name is 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate
PubChem CID166446550
Molecular FormulaC30H16F3NO3S
Molecular Weight527.52 g/mol
Exact Mass527.08
IUPAC Name14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nc2ccc3ccc4ccc5ccccc5c4c3c2c2c1ccc1ccccc12)C(F)(F)F
InChIInChI=1S/C30H16F3NO3S/c31-30(32,33)38(35,36)37-29-23-15-13-18-6-2-4-8-22(18)27(23)28-24(34-29)16-14-20-12-11-19-10-9-17-5-1-3-7-21(17)25(19)26(20)28/h1-16H
InChIKeyZYKOHTAAEBCNKN-UHFFFAOYSA-N
XLogP8.23
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate with MolForge

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Related Compounds

12-Phenylbenzo[b]acridin-9-ol;hydrochloride
CID 137641590
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
(1-Phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 164672075
4-Benzo[c]acridin-5-ylphenol
CID 166444002
4-[16-(4-Hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol
CID 166444265
4-Methylquinolin-2-yl trifluoromethanesulfonate
CID 11000792
2-Trifluoromethanesulfonyloxy-8-vinylquinoline
CID 22995915
Trifluoro-methanesulfonic acid 2-methyl-8-(2,4,6-trimethyl-phenyl)-quinolin-4-yl ester
CID 54320035
(1-Phenylquinolin-1-ium-2-yl) trifluoromethanesulfonate
CID 57181760
(3-Quinolin-5-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 57689031
(4-Phenylquinolin-2-yl) trifluoromethanesulfonate
CID 58159740
[4-(3,5-Dimethylphenyl)quinolin-2-yl] trifluoromethanesulfonate
CID 58159758

Frequently Asked Questions

What is the IUPAC name of 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate?
The IUPAC name of 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate (CID 166446550) is 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate.
What is the SMILES notation for 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate?
The canonical SMILES for 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate is O=S(=O)(Oc1nc2ccc3ccc4ccc5ccccc5c4c3c2c2c1ccc1ccccc12)C(F)(F)F.
What is the InChIKey of 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate?
The InChIKey is ZYKOHTAAEBCNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F3NO3S/c31-30(32,33)38(35,36)37-29-23-15-13-18-6-2-4-8-22(18)27(23)28-24(34-29)16-14-20-12-11-19-10-9-17-5-1-3-7-21(17)25(19)26(20)28/h1-16H.
What are the key properties of 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate?
14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate has a molecular weight of 527.52 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate is sourced from PubChem (CID 166446550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).