13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C23H15AlF6N2O4S2 — CID 16689015

IUPAC13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC[Al]1N(S(=O)(=O)C(F)(F)F)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H12F6N2O4S2.CH3.Al/c23-21(24,25)35(31,32)29-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)30-36(33,34)22(26,27)28;;/h1-12H;1H3;/q-2;;+2
InChIKeyROXCIULHXYWKNY-UHFFFAOYSA-N
MW588.49 g/mol
LogP6.10
Rot. Bonds2

About 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 16689015) has the molecular formula C23H15AlF6N2O4S2 and a molecular weight of 588.49 g/mol. Its IUPAC name is 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID16689015
Molecular FormulaC23H15AlF6N2O4S2
Molecular Weight588.49 g/mol
Exact Mass588.02
IUPAC Name13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESC[Al]1N(S(=O)(=O)C(F)(F)F)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H12F6N2O4S2.CH3.Al/c23-21(24,25)35(31,32)29-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)30-36(33,34)22(26,27)28;;/h1-12H;1H3;/q-2;;+2
InChIKeyROXCIULHXYWKNY-UHFFFAOYSA-N
XLogP6.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,1,1-trifluoromethanesulfonamide
CID 122217744
18-methyl-18-azahexacyclo[17.8.0.02,7.08,17.09,14.022,27]heptacosa-1(19),2,4,6,8(17),9,11,13,15,20,22,24,26-tridecaene
CID 58185016
(1R)-1-hydroxy-1-(trifluoromethyl)-3H-benzo[e]indol-2-one
CID 7689726
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
trifluoromethylsulfonyloxy-[1-[2-(trifluoromethylsulfonyloxymercurio)naphthalen-1-yl]naphthalen-2-yl]mercury
CID 16689642
13-chloro-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102113073
azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
CID 174992561
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
CID 59344322
CID 87877281
CID 87877281
methylsulfonylmethane;naphthalen-1-amine
CID 158608928

Frequently Asked Questions

What is the IUPAC name of 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 16689015) is 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is C[Al]1N(S(=O)(=O)C(F)(F)F)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is ROXCIULHXYWKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N2O4S2.CH3.Al/c23-21(24,25)35(31,32)29-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)30-36(33,34)22(26,27)28;;/h1-12H;1H3;/q-2;;+2.
What are the key properties of 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 588.49 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 16689015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).