5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile

C36H19N — CID 164933346

IUPAC5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile
SMILESCc1c2cc3c(cc2cc2c4ccc(C#N)c5cccc(c12)c54)c1cc2ccccc2c2cccc3c21
InChIInChI=1S/C36H19N/c1-19-29-17-31-26-10-5-9-25-23-7-3-2-6-20(23)14-33(36(25)26)30(31)15-22(29)16-32-27-13-12-21(18-37)24-8-4-11-28(34(19)32)35(24)27/h2-17H,1H3
InChIKeyZFWPNGAGQJWSAH-UHFFFAOYSA-N
MW465.56 g/mol
LogP9.97
Rot. Bonds

About 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile

5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile (PubChem CID 164933346) has the molecular formula C36H19N and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile.

Molecular Properties

Compound Name5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile
PubChem CID164933346
Molecular FormulaC36H19N
Molecular Weight465.56 g/mol
Exact Mass465.15
IUPAC Name5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile
SMILESCc1c2cc3c(cc2cc2c4ccc(C#N)c5cccc(c12)c54)c1cc2ccccc2c2cccc3c21
InChIInChI=1S/C36H19N/c1-19-29-17-31-26-10-5-9-25-23-7-3-2-6-20(23)14-33(36(25)26)30(31)15-22(29)16-32-27-13-12-21(18-37)24-8-4-11-28(34(19)32)35(24)27/h2-17H,1H3
InChIKeyZFWPNGAGQJWSAH-UHFFFAOYSA-N
XLogP9.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile with MolForge

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Related Compounds

nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
phenanthrene-1,10-dicarbonitrile
CID 170458510
19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
CID 141092662
anthracene-1-carbonitrile
CID 3036603
22-methyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8-carbonitrile
CID 123593902
carbamoylurea;perylene-3-carbonitrile
CID 87962233
5,17-dipropylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7,9,11(34),12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470867
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
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642860
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732

Frequently Asked Questions

What is the IUPAC name of 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile?
The IUPAC name of 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile (CID 164933346) is 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile.
What is the SMILES notation for 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile?
The canonical SMILES for 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile is Cc1c2cc3c(cc2cc2c4ccc(C#N)c5cccc(c12)c54)c1cc2ccccc2c2cccc3c21.
What is the InChIKey of 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile?
The InChIKey is ZFWPNGAGQJWSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N/c1-19-29-17-31-26-10-5-9-25-23-7-3-2-6-20(23)14-33(36(25)26)30(31)15-22(29)16-32-27-13-12-21(18-37)24-8-4-11-28(34(19)32)35(24)27/h2-17H,1H3.
What are the key properties of 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile?
5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 9.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile is sourced from PubChem (CID 164933346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).