12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene

C52H36N2 — CID 123155033

IUPAC12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
SMILESCc1ccc(-n2c3ccccc3c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)c2ccccc2n6-c2ccc(C)cc2)cc1
InChIInChI=1S/C52H36N2/c1-33-21-25-37(26-22-33)53-47-19-11-9-17-39(47)41-29-43-45(31-49(41)53)51(35-13-5-3-6-14-35)44-30-42-40-18-10-12-20-48(40)54(38-27-23-34(2)24-28-38)50(42)32-46(44)52(43)36-15-7-4-8-16-36/h3-32H,1-2H3
InChIKeyRKSRNVLYDFBULR-UHFFFAOYSA-N
MW688.87 g/mol
LogP14.14
Rot. Bonds4

About 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene

12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene (PubChem CID 123155033) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene.

Molecular Properties

Compound Name12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
PubChem CID123155033
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
SMILESCc1ccc(-n2c3ccccc3c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)c2ccccc2n6-c2ccc(C)cc2)cc1
InChIInChI=1S/C52H36N2/c1-33-21-25-37(26-22-33)53-47-19-11-9-17-39(47)41-29-43-45(31-49(41)53)51(35-13-5-3-6-14-35)44-30-42-40-18-10-12-20-48(40)54(38-27-23-34(2)24-28-38)50(42)32-46(44)52(43)36-15-7-4-8-16-36/h3-32H,1-2H3
InChIKeyRKSRNVLYDFBULR-UHFFFAOYSA-N
XLogP14.14
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 514.14
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-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene?
The IUPAC name of 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene (CID 123155033) is 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene.
What is the SMILES notation for 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene?
The canonical SMILES for 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene is Cc1ccc(-n2c3ccccc3c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)c2ccccc2n6-c2ccc(C)cc2)cc1.
What is the InChIKey of 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene?
The InChIKey is RKSRNVLYDFBULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-33-21-25-37(26-22-33)53-47-19-11-9-17-39(47)41-29-43-45(31-49(41)53)51(35-13-5-3-6-14-35)44-30-42-40-18-10-12-20-48(40)54(38-27-23-34(2)24-28-38)50(42)32-46(44)52(43)36-15-7-4-8-16-36/h3-32H,1-2H3.
What are the key properties of 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene?
12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene has a molecular weight of 688.87 g/mol, XLogP of 14.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-bis(4-methylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene is sourced from PubChem (CID 123155033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).