5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)

C44H37F6N3O6S2 — CID 126738773

IUPAC5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H37N3.2CHF3O3S/c1-4-45-37-12-8-7-11-35(37)36-25-29(15-16-38(36)45)13-14-30-17-21-43-23-19-32-27(2)28(3)33-20-24-44-22-18-31-9-5-6-10-34(31)42(44)41(33)40(32)39(43)26-30;2*2-1(3,4)8(5,6)7/h5-18,21-22,25-26H,4,19-20,23-24H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHWXJTNUIHOQKPT-UHFFFAOYSA-L
MW881.92 g/mol
LogP8.88
Rot. Bonds3

About 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)

5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate) (PubChem CID 126738773) has the molecular formula C44H37F6N3O6S2 and a molecular weight of 881.92 g/mol. Its IUPAC name is 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)
PubChem CID126738773
Molecular FormulaC44H37F6N3O6S2
Molecular Weight881.92 g/mol
Exact Mass881.20
IUPAC Name5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)
SMILESCCn1c2ccccc2c2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H37N3.2CHF3O3S/c1-4-45-37-12-8-7-11-35(37)36-25-29(15-16-38(36)45)13-14-30-17-21-43-23-19-32-27(2)28(3)33-20-24-44-22-18-31-9-5-6-10-34(31)42(44)41(33)40(32)39(43)26-30;2*2-1(3,4)8(5,6)7/h5-18,21-22,25-26H,4,19-20,23-24H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHWXJTNUIHOQKPT-UHFFFAOYSA-L
XLogP8.88
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.92
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate) (CID 126738773) is 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate) is CCn1c2ccccc2c2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)?
The InChIKey is HWXJTNUIHOQKPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H37N3.2CHF3O3S/c1-4-45-37-12-8-7-11-35(37)36-25-29(15-16-38(36)45)13-14-30-17-21-43-23-19-32-27(2)28(3)33-20-24-44-22-18-31-9-5-6-10-34(31)42(44)41(33)40(32)39(43)26-30;2*2-1(3,4)8(5,6)7/h5-18,21-22,25-26H,4,19-20,23-24H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate)?
5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate) has a molecular weight of 881.92 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(9-ethylcarbazol-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;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).