2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene

C32H19N — CID 139436567

IUPAC2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n1cc2ccccc2c31
InChIInChI=1S/C32H19N/c1-2-10-21-18-29-28(17-20(21)9-1)30-26-15-7-5-13-24(26)25-14-6-8-16-27(25)32(30)33-19-22-11-3-4-12-23(22)31(29)33/h1-19H
InChIKeyKCCNPGZACPNTIF-UHFFFAOYSA-N
MW417.51 g/mol
LogP8.86
Rot. Bonds

About 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene

2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene (PubChem CID 139436567) has the molecular formula C32H19N and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene.

Molecular Properties

Compound Name2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene
PubChem CID139436567
Molecular FormulaC32H19N
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene
SMILESc1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n1cc2ccccc2c31
InChIInChI=1S/C32H19N/c1-2-10-21-18-29-28(17-20(21)9-1)30-26-15-7-5-13-24(26)25-14-6-8-16-27(25)32(30)33-19-22-11-3-4-12-23(22)31(29)33/h1-19H
InChIKeyKCCNPGZACPNTIF-UHFFFAOYSA-N
XLogP8.86
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 58.86
H-Bond Donors ≤ 50
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 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene with MolForge

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Related Compounds

10-azaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),2,4,6,8,11(20),12,14,16,18,21,23,25,27-tetradecaene;10-azaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.023,28]nonacosa-1(29),2,4,6,8,11(20),12,14,16,18,21,23,25,27-tetradecaene;2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;15,16,17-triisocyano-10-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),2,4,6,8,11,13(18),14,16,19,21,23,25,27-tetradecaene-14-carbonitrile
CID 159003366
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956014
13,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene;13,28-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13,33-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;13,34-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
CID 161396381
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
9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11,13,15,17,19,21,23-dodecaene
CID 158780062
24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.013,18.023,31.025,30]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,25,27,29,31-pentadecaene
CID 139436175
19-oxa-27-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene
CID 140956523
19-oxa-33-thia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,27,29,31,34-hexadecaene
CID 140956583
14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436572
10,12-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 139436334
25-phenyl-2,25-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),3,5,7,9,11,13,15,18(26),19,21,23,27-tridecaene
CID 140956674
14-oxa-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436570

Frequently Asked Questions

What is the IUPAC name of 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene?
The IUPAC name of 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene (CID 139436567) is 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene.
What is the SMILES notation for 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene?
The canonical SMILES for 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene is c1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n1cc2ccccc2c31.
What is the InChIKey of 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene?
The InChIKey is KCCNPGZACPNTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N/c1-2-10-21-18-29-28(17-20(21)9-1)30-26-15-7-5-13-24(26)25-14-6-8-16-27(25)32(30)33-19-22-11-3-4-12-23(22)31(29)33/h1-19H.
What are the key properties of 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene?
2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene has a molecular weight of 417.51 g/mol, XLogP of 8.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene is sourced from PubChem (CID 139436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).