heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile

C31H17N — CID 102099148

IUPACheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
SMILESN#Cc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C31H17N/c32-18-24-17-23-14-13-21-11-9-19-5-1-3-7-25(19)28(21)30(23)31-27(24)16-15-22-12-10-20-6-2-4-8-26(20)29(22)31/h1-17H
InChIKeyHTWCDUGDCJPDBV-UHFFFAOYSA-N
MW403.48 g/mol
LogP8.48
Rot. Bonds

About heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile

heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile (PubChem CID 102099148) has the molecular formula C31H17N and a molecular weight of 403.48 g/mol. Its IUPAC name is heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile.

Molecular Properties

Compound Nameheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
PubChem CID102099148
Molecular FormulaC31H17N
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Nameheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
SMILESN#Cc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C31H17N/c32-18-24-17-23-14-13-21-11-9-19-5-1-3-7-25(19)28(21)30(23)31-27(24)16-15-22-12-10-20-6-2-4-8-26(20)29(22)31/h1-17H
InChIKeyHTWCDUGDCJPDBV-UHFFFAOYSA-N
XLogP8.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile with MolForge

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Related Compounds

12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 102419347
pyrene-1,2-dicarbonitrile
CID 118251571
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
CID 139436174
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile
CID 15360951
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene
CID 139203548
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945
naphthalene-2,3-dicarbonitrile
CID 601270
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989

Frequently Asked Questions

What is the IUPAC name of heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile?
The IUPAC name of heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile (CID 102099148) is heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile.
What is the SMILES notation for heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile?
The canonical SMILES for heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile is N#Cc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccc3ccccc3c12.
What is the InChIKey of heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile?
The InChIKey is HTWCDUGDCJPDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N/c32-18-24-17-23-14-13-21-11-9-19-5-1-3-7-25(19)28(21)30(23)31-27(24)16-15-22-12-10-20-6-2-4-8-26(20)29(22)31/h1-17H.
What are the key properties of heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile?
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile has a molecular weight of 403.48 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile is sourced from PubChem (CID 102099148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).