5-[(E)-2-(4-carbazol-9-ylphenyl)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)

C48H37F6N3O6S2 — CID 126738828

IUPAC5-[(E)-2-(4-carbazol-9-ylphenyl)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)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C46H37N3.2CHF3O3S/c1-30-31(2)37-24-28-48-26-22-34-9-3-4-10-38(34)46(48)45(37)44-36(30)23-27-47-25-21-33(29-43(44)47)16-15-32-17-19-35(20-18-32)49-41-13-7-5-11-39(41)40-12-6-8-14-42(40)49;2*2-1(3,4)8(5,6)7/h3-22,25-26,29H,23-24,27-28H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyJZZBEKRAHVPZQB-UHFFFAOYSA-L
MW929.96 g/mol
LogP9.85
Rot. Bonds3

About 5-[(E)-2-(4-carbazol-9-ylphenyl)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-(4-carbazol-9-ylphenyl)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 126738828) has the molecular formula C48H37F6N3O6S2 and a molecular weight of 929.96 g/mol. Its IUPAC name is 5-[(E)-2-(4-carbazol-9-ylphenyl)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-(4-carbazol-9-ylphenyl)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 CID126738828
Molecular FormulaC48H37F6N3O6S2
Molecular Weight929.96 g/mol
Exact Mass929.20
IUPAC Name5-[(E)-2-(4-carbazol-9-ylphenyl)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)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C46H37N3.2CHF3O3S/c1-30-31(2)37-24-28-48-26-22-34-9-3-4-10-38(34)46(48)45(37)44-36(30)23-27-47-25-21-33(29-43(44)47)16-15-32-17-19-35(20-18-32)49-41-13-7-5-11-39(41)40-12-6-8-14-42(40)49;2*2-1(3,4)8(5,6)7/h3-22,25-26,29H,23-24,27-28H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyJZZBEKRAHVPZQB-UHFFFAOYSA-L
XLogP9.85
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.96
LogP ≤ 59.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-carbazol-9-ylphenyl)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-(4-carbazol-9-ylphenyl)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 126738828) is 5-[(E)-2-(4-carbazol-9-ylphenyl)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-(4-carbazol-9-ylphenyl)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-(4-carbazol-9-ylphenyl)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 Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(4-carbazol-9-ylphenyl)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 JZZBEKRAHVPZQB-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H37N3.2CHF3O3S/c1-30-31(2)37-24-28-48-26-22-34-9-3-4-10-38(34)46(48)45(37)44-36(30)23-27-47-25-21-33(29-43(44)47)16-15-32-17-19-35(20-18-32)49-41-13-7-5-11-39(41)40-12-6-8-14-42(40)49;2*2-1(3,4)8(5,6)7/h3-22,25-26,29H,23-24,27-28H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5-[(E)-2-(4-carbazol-9-ylphenyl)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-(4-carbazol-9-ylphenyl)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 929.96 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-carbazol-9-ylphenyl)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 126738828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).