5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene

C36H30BrN3+2 — CID 126738819

IUPAC5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4c[nH]c5ccc(Br)cc45)cc1-3)-c1c3ccccc3cc[n+]1CC2
InChIInChI=1S/C36H29BrN3/c1-22-23(2)29-14-18-40-16-12-25-5-3-4-6-30(25)36(40)35(29)34-28(22)13-17-39-15-11-24(19-33(34)39)7-8-26-21-38-32-10-9-27(37)20-31(26)32/h3-12,15-16,19-21H,13-14,17-18H2,1-2H3/q+1/p+1
InChIKeyPLLITZQFHJINNO-UHFFFAOYSA-O
MW584.56 g/mol
LogP7.89
Rot. Bonds2

About 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene

5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene (PubChem CID 126738819) has the molecular formula C36H30BrN3+2 and a molecular weight of 584.56 g/mol. Its IUPAC name is 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene.

Molecular Properties

Compound Name5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
PubChem CID126738819
Molecular FormulaC36H30BrN3+2
Molecular Weight584.56 g/mol
Exact Mass583.16
IUPAC Name5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4c[nH]c5ccc(Br)cc45)cc1-3)-c1c3ccccc3cc[n+]1CC2
InChIInChI=1S/C36H29BrN3/c1-22-23(2)29-14-18-40-16-12-25-5-3-4-6-30(25)36(40)35(29)34-28(22)13-17-39-15-11-24(19-33(34)39)7-8-26-21-38-32-10-9-27(37)20-31(26)32/h3-12,15-16,19-21H,13-14,17-18H2,1-2H3/q+1/p+1
InChIKeyPLLITZQFHJINNO-UHFFFAOYSA-O
XLogP7.89
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene with MolForge

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Related Compounds

5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
CID 139185710
5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
CID 123265167
bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 71567984
5-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaene
CID 126738888
5-[(E)-2-(4-nitro-1H-indol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene
CID 126738802
4-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 118539887
7-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 126738857
(E)-N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-1,1-diphenylmethanimine
CID 135676058
3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline
CID 101469679
3-(5-bromo-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 2834982
6-bromo-2-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylquinazolin-4-one
CID 135538321
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?
The IUPAC name of 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene (CID 126738819) is 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene.
What is the SMILES notation for 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?
The canonical SMILES for 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4c[nH]c5ccc(Br)cc45)cc1-3)-c1c3ccccc3cc[n+]1CC2.
What is the InChIKey of 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?
The InChIKey is PLLITZQFHJINNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H29BrN3/c1-22-23(2)29-14-18-40-16-12-25-5-3-4-6-30(25)36(40)35(29)34-28(22)13-17-39-15-11-24(19-33(34)39)7-8-26-21-38-32-10-9-27(37)20-31(26)32/h3-12,15-16,19-21H,13-14,17-18H2,1-2H3/q+1/p+1.
What are the key properties of 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?
5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene has a molecular weight of 584.56 g/mol, XLogP of 7.89, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene is sourced from PubChem (CID 126738819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).