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

C22H13N — CID 162733269

IUPAC23-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
SMILESc1ccc2cc3c(cc2c1)c1cccc2[nH]c4cccc3c4c21
InChIInChI=1S/C22H13N/c1-2-6-14-12-18-16-8-4-10-20-22(16)21-15(7-3-9-19(21)23-20)17(18)11-13(14)5-1/h1-12,23H
InChIKeyPCNDHKWKFLPHGL-UHFFFAOYSA-N
MW291.35 g/mol
LogP6.22
Rot. Bonds

About 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

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 (PubChem CID 162733269) has the molecular formula C22H13N and a molecular weight of 291.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID162733269
Molecular FormulaC22H13N
Molecular Weight291.35 g/mol
Exact Mass291.10
IUPAC Name23-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
SMILESc1ccc2cc3c(cc2c1)c1cccc2[nH]c4cccc3c4c21
InChIInChI=1S/C22H13N/c1-2-6-14-12-18-16-8-4-10-20-22(16)21-15(7-3-9-19(21)23-20)17(18)11-13(14)5-1/h1-12,23H
InChIKeyPCNDHKWKFLPHGL-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[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene with MolForge

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Related Compounds

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
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
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
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
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
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
pentaphene;perylene
CID 159419403
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
4,15,21,32-tetrazaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1,3(16),5,7,9,11,13,17,19,22,24,26,28,30,33-pentadecaene
CID 132514224
4-(2-naphthalen-1-ylethyl)-9H-carbazole
CID 15607662
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)c1cccc2[nH]c4cccc3c4c21.
What is the InChIKey of 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?
The InChIKey is PCNDHKWKFLPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N/c1-2-6-14-12-18-16-8-4-10-20-22(16)21-15(7-3-9-19(21)23-20)17(18)11-13(14)5-1/h1-12,23H.
What are the key properties of 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?
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 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[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene is sourced from PubChem (CID 162733269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).