12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)

C46H40F6N4O6S2 — CID 126738816

IUPAC12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1cc(/C=C/c4c(C)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C44H38N4.2CHF3O3S/c1-27-28(2)34-20-24-48-22-18-32(14-16-36-30(4)46-40-12-8-6-10-38(36)40)26-42(48)44(34)43-33(27)19-23-47-21-17-31(25-41(43)47)13-15-35-29(3)45-39-11-7-5-9-37(35)39;2*2-1(3,4)8(5,6)7/h5-18,21-22,25-26H,19-20,23-24H2,1-4H3;2*(H,5,6,7)
InChIKeyCWLASMAHYXMQRH-UHFFFAOYSA-N
MW922.97 g/mol
LogP9.35
Rot. Bonds4

About 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)

12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738816) has the molecular formula C46H40F6N4O6S2 and a molecular weight of 922.97 g/mol. Its IUPAC name is 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738816
Molecular FormulaC46H40F6N4O6S2
Molecular Weight922.97 g/mol
Exact Mass922.23
IUPAC Name12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)
SMILESCc1[nH]c2ccccc2c1/C=C/c1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1cc(/C=C/c4c(C)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C44H38N4.2CHF3O3S/c1-27-28(2)34-20-24-48-22-18-32(14-16-36-30(4)46-40-12-8-6-10-38(36)40)26-42(48)44(34)43-33(27)19-23-47-21-17-31(25-41(43)47)13-15-35-29(3)45-39-11-7-5-9-37(35)39;2*2-1(3,4)8(5,6)7/h5-18,21-22,25-26H,19-20,23-24H2,1-4H3;2*(H,5,6,7)
InChIKeyCWLASMAHYXMQRH-UHFFFAOYSA-N
XLogP9.35
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.97
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate) (CID 126738816) is 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate) is Cc1[nH]c2ccccc2c1/C=C/c1cc[n+]2c(c1)-c1c(c(C)c(C)c3c1-c1cc(/C=C/c4c(C)[nH]c5ccccc45)cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is CWLASMAHYXMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4.2CHF3O3S/c1-27-28(2)34-20-24-48-22-18-32(14-16-36-30(4)46-40-12-8-6-10-38(36)40)26-42(48)44(34)43-33(27)19-23-47-21-17-31(25-41(43)47)13-15-35-29(3)45-39-11-7-5-9-37(35)39;2*2-1(3,4)8(5,6)7/h5-18,21-22,25-26H,19-20,23-24H2,1-4H3;2*(H,5,6,7).
What are the key properties of 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate)?
12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 922.97 g/mol, XLogP of 9.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-5,20-bis[(E)-2-(2-methyl-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(22),18,20-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).