30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione

C34H17NO2 — CID 5464121

IUPAC30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
SMILESNc1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2
InChIInChI=1S/C34H17NO2/c35-27-15-26-17-6-2-4-8-22(17)34(37)25-14-11-20-19-10-13-24-29-18(16-5-1-3-7-21(16)33(24)36)9-12-23(28(19)29)31(27)32(20)30(25)26/h1-15H,35H2
InChIKeyQTISTTPDRYSKGV-UHFFFAOYSA-N
MW471.52 g/mol
LogP7.74
Rot. Bonds

About 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione

30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione (PubChem CID 5464121) has the molecular formula C34H17NO2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione.

Molecular Properties

Compound Name30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
PubChem CID5464121
Molecular FormulaC34H17NO2
Molecular Weight471.52 g/mol
Exact Mass471.13
IUPAC Name30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
SMILESNc1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2
InChIInChI=1S/C34H17NO2/c35-27-15-26-17-6-2-4-8-22(17)34(37)25-14-11-20-19-10-13-24-29-18(16-5-1-3-7-21(16)33(24)36)9-12-23(28(19)29)31(27)32(20)30(25)26/h1-15H,35H2
InChIKeyQTISTTPDRYSKGV-UHFFFAOYSA-N
XLogP7.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione with MolForge

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Related Compounds

nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
CID 8317
nonacyclo[18.10.2.22,5.03,16.04,13.07,12.017,31.024,32.025,30]tetratriaconta-1(31),2(34),3(16),4(13),5(33),7,9,11,14,17,19,21,24(32),25,27,29-hexadecaen-6-one
CID 71359032
23,24,25-trichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,21,23,25,28(32),29,33-hexadecaen-12-one
CID 156704712
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione;7-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 91496752
3-nitrobenzo[b]phenalen-7-one
CID 2825690
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
CID 4522874
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
CID 22956531
CID 22956531
CID 158261979
CID 158261979
sodium;fluoren-9-one;hydride
CID 174594472
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CID 86119721

Frequently Asked Questions

What is the IUPAC name of 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione?
The IUPAC name of 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione (CID 5464121) is 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione.
What is the SMILES notation for 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione?
The canonical SMILES for 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione is Nc1cc2c3c(ccc4c5ccc6c7c(ccc(c1c34)c75)-c1ccccc1C6=O)C(=O)c1ccccc1-2.
What is the InChIKey of 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione?
The InChIKey is QTISTTPDRYSKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17NO2/c35-27-15-26-17-6-2-4-8-22(17)34(37)25-14-11-20-19-10-13-24-29-18(16-5-1-3-7-21(16)33(24)36)9-12-23(28(19)29)31(27)32(20)30(25)26/h1-15H,35H2.
What are the key properties of 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione?
30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione has a molecular weight of 471.52 g/mol, XLogP of 7.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 30-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione is sourced from PubChem (CID 5464121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).