27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene

C40H33N3+2 — CID 126738847

IUPAC27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
SMILESC(=C/c1c[nH]c2c1ccc1ccccc12)\c1cc2ccccc2[n+]2c1-c1c(ccc3c1-c1cccc[n+]1CCC3)CCC2
InChIInChI=1S/C40H32N3/c1-3-13-33-27(9-1)20-21-34-32(26-41-39(33)34)19-18-31-25-30-10-2-4-14-35(30)43-24-8-12-29-17-16-28-11-7-23-42-22-6-5-15-36(42)37(28)38(29)40(31)43/h1-6,9-10,13-22,25-26H,7-8,11-12,23-24H2/q+1/p+1
InChIKeyKJMJQWCFNKKQMG-UHFFFAOYSA-O
MW555.73 g/mol
LogP8.45
Rot. Bonds2

About 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene

27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene (PubChem CID 126738847) has the molecular formula C40H33N3+2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene.

Molecular Properties

Compound Name27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
PubChem CID126738847
Molecular FormulaC40H33N3+2
Molecular Weight555.73 g/mol
Exact Mass555.27
IUPAC Name27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene
SMILESC(=C/c1c[nH]c2c1ccc1ccccc12)\c1cc2ccccc2[n+]2c1-c1c(ccc3c1-c1cccc[n+]1CCC3)CCC2
InChIInChI=1S/C40H32N3/c1-3-13-33-27(9-1)20-21-34-32(26-41-39(33)34)19-18-31-25-30-10-2-4-14-35(30)43-24-8-12-29-17-16-28-11-7-23-42-22-6-5-15-36(42)37(28)38(29)40(31)43/h1-6,9-10,13-22,25-26H,7-8,11-12,23-24H2/q+1/p+1
InChIKeyKJMJQWCFNKKQMG-UHFFFAOYSA-O
XLogP8.45
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
The IUPAC name of 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene (CID 126738847) is 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene.
What is the SMILES notation for 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
The canonical SMILES for 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene is C(=C/c1c[nH]c2c1ccc1ccccc12)\c1cc2ccccc2[n+]2c1-c1c(ccc3c1-c1cccc[n+]1CCC3)CCC2.
What is the InChIKey of 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
The InChIKey is KJMJQWCFNKKQMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H32N3/c1-3-13-33-27(9-1)20-21-34-32(26-41-39(33)34)19-18-31-25-30-10-2-4-14-35(30)43-24-8-12-29-17-16-28-11-7-23-42-22-6-5-15-36(42)37(28)38(29)40(31)43/h1-6,9-10,13-22,25-26H,7-8,11-12,23-24H2/q+1/p+1.
What are the key properties of 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene?
27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene has a molecular weight of 555.73 g/mol, XLogP of 8.45, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[(E)-2-(1H-benzo[g]indol-3-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene is sourced from PubChem (CID 126738847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).