7-[(E)-2-dibenzofuran-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

C40H32N2O+2 — CID 126738855

IUPAC7-[(E)-2-dibenzofuran-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
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3cccc4c3oc3ccccc34)[n+]1CC2
InChIInChI=1S/C40H32N2O/c1-25-26(2)31-20-23-41-22-19-27-9-3-4-12-32(27)39(41)38(31)37-30(25)21-24-42-29(11-8-15-35(37)42)18-17-28-10-7-14-34-33-13-5-6-16-36(33)43-40(28)34/h3-19,22H,20-21,23-24H2,1-2H3/q+2/b18-17+
InChIKeyDPNSLCJMAUHJCT-ISLYRVAYSA-N
MW556.71 g/mol
LogP8.55
Rot. Bonds2

About 7-[(E)-2-dibenzofuran-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

7-[(E)-2-dibenzofuran-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 (PubChem CID 126738855) has the molecular formula C40H32N2O+2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 7-[(E)-2-dibenzofuran-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.

Molecular Properties

Compound Name7-[(E)-2-dibenzofuran-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
PubChem CID126738855
Molecular FormulaC40H32N2O+2
Molecular Weight556.71 g/mol
Exact Mass556.25
IUPAC Name7-[(E)-2-dibenzofuran-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
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3cccc4c3oc3ccccc34)[n+]1CC2
InChIInChI=1S/C40H32N2O/c1-25-26(2)31-20-23-41-22-19-27-9-3-4-12-32(27)39(41)38(31)37-30(25)21-24-42-29(11-8-15-35(37)42)18-17-28-10-7-14-34-33-13-5-6-16-36(33)43-40(28)34/h3-19,22H,20-21,23-24H2,1-2H3/q+2/b18-17+
InChIKeyDPNSLCJMAUHJCT-ISLYRVAYSA-N
XLogP8.55
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-[(E)-2-dibenzofuran-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 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
4-but-1-enyldibenzofuran
CID 154131929
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101
4-dibenzofuran-4-ylbut-3-en-1-amine
CID 170487862
4-[2-(4-chlorophenyl)ethenyl]dibenzofuran
CID 77387011
4-dibenzofuran-4-ylbut-3-en-1-ol
CID 170477506
N-(4-dibenzofuran-4-ylbut-3-enyl)acetamide
CID 170489640
3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
CID 154615324
3,31-dimethyl-26-oxa-16-thia-31-azoniaoctacyclo[15.14.1.02,15.04,13.05,10.019,27.020,25.028,32]dotriaconta-1(31),2(15),3,5,7,9,11,13,17(32),18,20,22,24,27,29-pentadecaene
CID 170655421
3,14,31-trimethyl-16,19-dioxa-31-azoniaoctacyclo[15.14.1.02,15.04,13.06,11.018,26.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,17(32),18(26),20,22,24,27,29-pentadecaene
CID 170655138
4-anthracen-9-yldibenzofuran
CID 167187282
5-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 88568856

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-dibenzofuran-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?
The IUPAC name of 7-[(E)-2-dibenzofuran-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 (CID 126738855) is 7-[(E)-2-dibenzofuran-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.
What is the SMILES notation for 7-[(E)-2-dibenzofuran-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?
The canonical SMILES for 7-[(E)-2-dibenzofuran-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 is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3cccc4c3oc3ccccc34)[n+]1CC2.
What is the InChIKey of 7-[(E)-2-dibenzofuran-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?
The InChIKey is DPNSLCJMAUHJCT-ISLYRVAYSA-N. The full InChI is InChI=1S/C40H32N2O/c1-25-26(2)31-20-23-41-22-19-27-9-3-4-12-32(27)39(41)38(31)37-30(25)21-24-42-29(11-8-15-35(37)42)18-17-28-10-7-14-34-33-13-5-6-16-36(33)43-40(28)34/h3-19,22H,20-21,23-24H2,1-2H3/q+2/b18-17+.
What are the key properties of 7-[(E)-2-dibenzofuran-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?
7-[(E)-2-dibenzofuran-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 has a molecular weight of 556.71 g/mol, XLogP of 8.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-dibenzofuran-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 is sourced from PubChem (CID 126738855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).