12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene

C52H36N2 — CID 58142441

IUPAC12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene
SMILESCC1(c2ccccc2)c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc2-c2ncccc21)C(C)(c1ccccc1)c1cccnc1-5
InChIInChI=1S/C52H36N2/c1-51(35-21-11-5-12-22-35)43-25-15-27-53-49(43)41-29-37-39(31-45(41)51)47(33-17-7-3-8-18-33)38-30-42-46(32-40(38)48(37)34-19-9-4-10-20-34)52(2,36-23-13-6-14-24-36)44-26-16-28-54-50(42)44/h3-32H,1-2H3
InChIKeyVXGZDIKTHGYEKS-UHFFFAOYSA-N
MW688.87 g/mol
LogP12.79
Rot. Bonds4

About 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene

12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene (PubChem CID 58142441) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene.

Molecular Properties

Compound Name12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene
PubChem CID58142441
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene
SMILESCC1(c2ccccc2)c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc2-c2ncccc21)C(C)(c1ccccc1)c1cccnc1-5
InChIInChI=1S/C52H36N2/c1-51(35-21-11-5-12-22-35)43-25-15-27-53-49(43)41-29-37-39(31-45(41)51)47(33-17-7-3-8-18-33)38-30-42-46(32-40(38)48(37)34-19-9-4-10-20-34)52(2,36-23-13-6-14-24-36)44-26-16-28-54-50(42)44/h3-32H,1-2H3
InChIKeyVXGZDIKTHGYEKS-UHFFFAOYSA-N
XLogP12.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene?
The IUPAC name of 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene (CID 58142441) is 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene.
What is the SMILES notation for 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene?
The canonical SMILES for 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene is CC1(c2ccccc2)c2cc3c(-c4ccccc4)c4cc5c(cc4c(-c4ccccc4)c3cc2-c2ncccc21)C(C)(c1ccccc1)c1cccnc1-5.
What is the InChIKey of 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene?
The InChIKey is VXGZDIKTHGYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-51(35-21-11-5-12-22-35)43-25-15-27-53-49(43)41-29-37-39(31-45(41)51)47(33-17-7-3-8-18-33)38-30-42-46(32-40(38)48(37)34-19-9-4-10-20-34)52(2,36-23-13-6-14-24-36)44-26-16-28-54-50(42)44/h3-32H,1-2H3.
What are the key properties of 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene?
12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene has a molecular weight of 688.87 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-dimethyl-2,12,16,26-tetraphenyl-7,21-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaene is sourced from PubChem (CID 58142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).