23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene

C22H13N — CID 626012

IUPAC23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene
SMILESc1ccc2cc3c(cc2c1)cc1[nH]c2cccc4ccc3c1c42
InChIInChI=1S/C22H13N/c1-2-5-15-11-18-16(10-14(15)4-1)12-20-22-17(18)9-8-13-6-3-7-19(23-20)21(13)22/h1-12,23H
InChIKeyOLUQUPUENUOYGK-UHFFFAOYSA-N
MW291.35 g/mol
LogP6.22
Rot. Bonds

About 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene

23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene (PubChem CID 626012) has the molecular formula C22H13N and a molecular weight of 291.35 g/mol. Its IUPAC name is 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene.

Molecular Properties

Compound Name23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene
PubChem CID626012
Molecular FormulaC22H13N
Molecular Weight291.35 g/mol
Exact Mass291.10
IUPAC Name23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene
SMILESc1ccc2cc3c(cc2c1)cc1[nH]c2cccc4ccc3c1c42
InChIInChI=1S/C22H13N/c1-2-5-15-11-18-16(10-14(15)4-1)12-20-22-17(18)9-8-13-6-3-7-19(23-20)21(13)22/h1-12,23H
InChIKeyOLUQUPUENUOYGK-UHFFFAOYSA-N
XLogP6.22
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.35
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene with MolForge

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Related Compounds

23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
CID 162733269
pentaphene;perylene
CID 159419403
17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene
CID 58471808
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
CID 132514226
CID 132514226
5-methyl-2-naphthalen-2-yl-9H-carbazole
CID 141441322
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
8,9-diphenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 171620879
17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaene
CID 164721462
13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
CID 122489101

Frequently Asked Questions

What is the IUPAC name of 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene?
The IUPAC name of 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene (CID 626012) is 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene.
What is the SMILES notation for 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene?
The canonical SMILES for 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene is c1ccc2cc3c(cc2c1)cc1[nH]c2cccc4ccc3c1c42.
What is the InChIKey of 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene?
The InChIKey is OLUQUPUENUOYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N/c1-2-5-15-11-18-16(10-14(15)4-1)12-20-22-17(18)9-8-13-6-3-7-19(23-20)21(13)22/h1-12,23H.
What are the key properties of 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene?
23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene has a molecular weight of 291.35 g/mol, XLogP of 6.22, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23-azahexacyclo[18.2.1.03,12.05,10.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),14,16(21),17,19-undecaene is sourced from PubChem (CID 626012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).