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-pentadecaen-16-amine

C30H19N — CID 102099149

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-pentadecaen-16-amine
SMILESNc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C30H19N/c31-26-17-22-14-13-20-11-9-18-5-1-3-7-23(18)27(20)29(22)30-25(26)16-15-21-12-10-19-6-2-4-8-24(19)28(21)30/h1-17H,31H2
InChIKeyYJKQCJHUKPRXOI-UHFFFAOYSA-N
MW393.49 g/mol
LogP8.19
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-pentadecaen-16-amine

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-pentadecaen-16-amine (PubChem CID 102099149) has the molecular formula C30H19N and a molecular weight of 393.49 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-pentadecaen-16-amine.

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-pentadecaen-16-amine
PubChem CID102099149
Molecular FormulaC30H19N
Molecular Weight393.49 g/mol
Exact Mass393.15
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-pentadecaen-16-amine
SMILESNc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C30H19N/c31-26-17-22-14-13-20-11-9-18-5-1-3-7-23(18)27(20)29(22)30-25(26)16-15-21-12-10-19-6-2-4-8-24(19)28(21)30/h1-17H,31H2
InChIKeyYJKQCJHUKPRXOI-UHFFFAOYSA-N
XLogP8.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-pentadecaen-16-amine with MolForge

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Related Compounds

1-Nitropyrene
CID 21694
2-Aminoanthracene
CID 11937
6-Nitrobenzo(a)pyrene
CID 44374
6-Nitrochrysene
CID 24121
4-Nitropyrene
CID 62134
3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958
1-Aminopyrene
CID 15352
1-Aminoanthracene
CID 11885
6-Aminochrysene
CID 17534
2-Methyl-1-naphthylamine
CID 16733
3-Aminofluoranthene
CID 17599

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-pentadecaen-16-amine?
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-pentadecaen-16-amine (CID 102099149) 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-pentadecaen-16-amine.
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-pentadecaen-16-amine?
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-pentadecaen-16-amine is Nc1cc2ccc3ccc4ccccc4c3c2c2c1ccc1ccc3ccccc3c12.
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-pentadecaen-16-amine?
The InChIKey is YJKQCJHUKPRXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N/c31-26-17-22-14-13-20-11-9-18-5-1-3-7-23(18)27(20)29(22)30-25(26)16-15-21-12-10-19-6-2-4-8-24(19)28(21)30/h1-17H,31H2.
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-pentadecaen-16-amine?
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-pentadecaen-16-amine has a molecular weight of 393.49 g/mol, XLogP of 8.19, 0 rotatable bonds, 1 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-pentadecaen-16-amine is sourced from PubChem (CID 102099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).