10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

C34H20N2 — CID 141282309

IUPAC10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESc1ccc(-c2cccc3nc4c(ccc5cc6c(ccc7cc8ccccc8nc76)cc54)cc23)cc1
InChIInChI=1S/C34H20N2/c1-2-7-21(8-3-1)27-10-6-12-32-30(27)20-26-16-14-23-18-28-22(19-29(23)34(26)36-32)13-15-25-17-24-9-4-5-11-31(24)35-33(25)28/h1-20H
InChIKeyHYPRIBXRKYQPRL-UHFFFAOYSA-N
MW456.55 g/mol
LogP9.06
Rot. Bonds1

About 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (PubChem CID 141282309) has the molecular formula C34H20N2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
PubChem CID141282309
Molecular FormulaC34H20N2
Molecular Weight456.55 g/mol
Exact Mass456.16
IUPAC Name10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESc1ccc(-c2cccc3nc4c(ccc5cc6c(ccc7cc8ccccc8nc76)cc54)cc23)cc1
InChIInChI=1S/C34H20N2/c1-2-7-21(8-3-1)27-10-6-12-32-30(27)20-26-16-14-23-18-28-22(19-29(23)34(26)36-32)13-15-25-17-24-9-4-5-11-31(24)35-33(25)28/h1-20H
InChIKeyHYPRIBXRKYQPRL-UHFFFAOYSA-N
XLogP9.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (CID 141282309) is 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is c1ccc(-c2cccc3nc4c(ccc5cc6c(ccc7cc8ccccc8nc76)cc54)cc23)cc1.
What is the InChIKey of 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The InChIKey is HYPRIBXRKYQPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2/c1-2-7-21(8-3-1)27-10-6-12-32-30(27)20-26-16-14-23-18-28-22(19-29(23)34(26)36-32)13-15-25-17-24-9-4-5-11-31(24)35-33(25)28/h1-20H.
What are the key properties of 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene has a molecular weight of 456.55 g/mol, XLogP of 9.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 141282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).