16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole

C32H22N2 — CID 161231116

IUPAC16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccccc3[nH]c12
InChIInChI=1S/C24H15N.C8H7N/c1-2-6-16-15(5-1)9-10-18-17(16)11-13-21-19(18)12-14-22-20-7-3-4-8-23(20)25-24(21)22;1-2-4-8-7(3-1)5-6-9-8/h1-14,25H;1-6,9H
InChIKeyUYTJYOFFJGYJEH-UHFFFAOYSA-N
MW434.54 g/mol
LogP8.95
Rot. Bonds

About 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole

16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole (PubChem CID 161231116) has the molecular formula C32H22N2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole.

Molecular Properties

Compound Name16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole
PubChem CID161231116
Molecular FormulaC32H22N2
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole
SMILESc1ccc2[nH]ccc2c1.c1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccccc3[nH]c12
InChIInChI=1S/C24H15N.C8H7N/c1-2-6-16-15(5-1)9-10-18-17(16)11-13-21-19(18)12-14-22-20-7-3-4-8-23(20)25-24(21)22;1-2-4-8-7(3-1)5-6-9-8/h1-14,25H;1-6,9H
InChIKeyUYTJYOFFJGYJEH-UHFFFAOYSA-N
XLogP8.95
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole with MolForge

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Related Compounds

16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
CID 175582575
9H-carbazole;1H-indole;pyridine
CID 161417632
1H-indole;dihydrochloride
CID 18796541
9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 123987784
CID 174930358
CID 174930358
cesium;1H-indole;hydroxide
CID 175329356
disodium;tris(1H-indole);sulfide
CID 67840647
heptane;1H-indole
CID 162212083
bis(1H-indole);methanol
CID 70305490
1H-indole;oxozinc
CID 174920230

Frequently Asked Questions

What is the IUPAC name of 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole?
The IUPAC name of 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole (CID 161231116) is 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole.
What is the SMILES notation for 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole?
The canonical SMILES for 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole is c1ccc2[nH]ccc2c1.c1ccc2c(c1)ccc1c2ccc2c1ccc1c3ccccc3[nH]c12.
What is the InChIKey of 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole?
The InChIKey is UYTJYOFFJGYJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N.C8H7N/c1-2-6-16-15(5-1)9-10-18-17(16)11-13-21-19(18)12-14-22-20-7-3-4-8-23(20)25-24(21)22;1-2-4-8-7(3-1)5-6-9-8/h1-14,25H;1-6,9H.
What are the key properties of 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole?
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole has a molecular weight of 434.54 g/mol, XLogP of 8.95, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene;1H-indole is sourced from PubChem (CID 161231116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).