17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide

C30H18BrF6N — CID 154686576

IUPAC17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide
SMILESFC(F)(F)c1cc(-c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C=[NH+]C3)cc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C30H17F6N.BrH/c31-29(32,33)21-11-19(12-22(14-21)30(34,35)36)26-13-20-16-37-15-18-10-9-17-5-1-2-6-23(17)27(18)28(20)25-8-4-3-7-24(25)26;/h1-15H,16H2;1H
InChIKeyWDMQIDSYPBBRKN-UHFFFAOYSA-N
MW586.37 g/mol
LogP4.38
Rot. Bonds1

About 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide

17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide (PubChem CID 154686576) has the molecular formula C30H18BrF6N and a molecular weight of 586.37 g/mol. Its IUPAC name is 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide.

Molecular Properties

Compound Name17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide
PubChem CID154686576
Molecular FormulaC30H18BrF6N
Molecular Weight586.37 g/mol
Exact Mass585.05
IUPAC Name17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide
SMILESFC(F)(F)c1cc(-c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C=[NH+]C3)cc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C30H17F6N.BrH/c31-29(32,33)21-11-19(12-22(14-21)30(34,35)36)26-13-20-16-37-15-18-10-9-17-5-1-2-6-23(17)27(18)28(20)25-8-4-3-7-24(25)26;/h1-15H,16H2;1H
InChIKeyWDMQIDSYPBBRKN-UHFFFAOYSA-N
XLogP4.38
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide with MolForge

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Related Compounds

1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-amine
CID 132519351
bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
CID 101387400
1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
CID 172555386
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 169293839
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
CID 175746601
N-[1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]-N',N'-di(propan-2-yl)methanediamine
CID 177435383
6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene
CID 89296439
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
2-[3,5-bis(trifluoromethyl)phenyl]-7-(4-naphthalen-2-ylphenyl)naphthalene
CID 169294050
9-[3,5-bis(trifluoromethyl)phenyl]-10-[4-(chloromethyl)-3,5-difluorophenyl]anthracene
CID 177054203
[1-[2-bis[4-(trifluoromethyl)phenyl]phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 21470378

Frequently Asked Questions

What is the IUPAC name of 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide?
The IUPAC name of 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide (CID 154686576) is 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide.
What is the SMILES notation for 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide?
The canonical SMILES for 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide is FC(F)(F)c1cc(-c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C=[NH+]C3)cc(C(F)(F)F)c1.[Br-].
What is the InChIKey of 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide?
The InChIKey is WDMQIDSYPBBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F6N.BrH/c31-29(32,33)21-11-19(12-22(14-21)30(34,35)36)26-13-20-16-37-15-18-10-9-17-5-1-2-6-23(17)27(18)28(20)25-8-4-3-7-24(25)26;/h1-15H,16H2;1H.
What are the key properties of 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide?
17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide has a molecular weight of 586.37 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3,5-bis(trifluoromethyl)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,12,16,18,20,22-undecaene bromide is sourced from PubChem (CID 154686576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).