20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene

C32H19N — CID 142720444

IUPAC20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene
SMILESc1ccc2c3c4c(cccc4cc2c1)Nc1cc2c4ccccc4c4ccccc4c2cc1-3
InChIInChI=1S/C32H19N/c1-2-10-21-19(8-1)16-20-9-7-15-29-31(20)32(21)28-17-26-24-13-5-3-11-22(24)23-12-4-6-14-25(23)27(26)18-30(28)33-29/h1-18,33H
InChIKeyQTBLMZTXRKJZSB-UHFFFAOYSA-N
MW417.51 g/mol
LogP9.18
Rot. Bonds

About 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene

20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene (PubChem CID 142720444) has the molecular formula C32H19N and a molecular weight of 417.51 g/mol. Its IUPAC name is 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Name20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene
PubChem CID142720444
Molecular FormulaC32H19N
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene
SMILESc1ccc2c3c4c(cccc4cc2c1)Nc1cc2c4ccccc4c4ccccc4c2cc1-3
InChIInChI=1S/C32H19N/c1-2-10-21-19(8-1)16-20-9-7-15-29-31(20)32(21)28-17-26-24-13-5-3-11-22(24)23-12-4-6-14-25(23)27(26)18-30(28)33-29/h1-18,33H
InChIKeyQTBLMZTXRKJZSB-UHFFFAOYSA-N
XLogP9.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene with MolForge

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Related Compounds

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16-bromo-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 145313490
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7-naphthalen-1-yl-4-[5-[4-[7-[7-(7-naphthalen-1-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-5-yl]benzo[a]anthracen-5-yl]benzo[a]anthracen-7-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412654
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
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CID 165006597
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
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CID 123897654
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
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7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
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CID 59336460

Frequently Asked Questions

What is the IUPAC name of 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene?
The IUPAC name of 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene (CID 142720444) is 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene is c1ccc2c3c4c(cccc4cc2c1)Nc1cc2c4ccccc4c4ccccc4c2cc1-3.
What is the InChIKey of 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene?
The InChIKey is QTBLMZTXRKJZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N/c1-2-10-21-19(8-1)16-20-9-7-15-29-31(20)32(21)28-17-26-24-13-5-3-11-22(24)23-12-4-6-14-25(23)27(26)18-30(28)33-29/h1-18,33H.
What are the key properties of 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene?
20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene has a molecular weight of 417.51 g/mol, XLogP of 9.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-azaoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-1(33),2(19),3,5,7,9,11,13,15,17,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 142720444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).