12,26-bis(4-decylphenyl)-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

C70H72N2 — CID 86703822

IUPAC12,26-bis(4-decylphenyl)-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
SMILESCCCCCCCCCCc1ccc(-n2c3ccccc3c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)c2ccccc2n6-c2ccc(CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C70H72N2/c1-3-5-7-9-11-13-15-19-29-51-39-43-55(44-40-51)71-65-37-27-25-35-57(65)59-47-61-63(49-67(59)71)69(53-31-21-17-22-32-53)62-48-60-58-36-26-28-38-66(58)72(68(60)50-64(62)70(61)54-33-23-18-24-34-54)56-45-41-52(42-46-56)30-20-16-14-12-10-8-6-4-2/h17-18,21-28,31-50H,3-16,19-20,29-30H2,1-2H3
InChIKeyLFULDKUXRLLNKO-UHFFFAOYSA-N
MW941.36 g/mol
LogP20.89
Rot. Bonds22

About 12,26-bis(4-decylphenyl)-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-decylphenyl)-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 86703822) has the molecular formula C70H72N2 and a molecular weight of 941.36 g/mol. Its IUPAC name is 12,26-bis(4-decylphenyl)-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-decylphenyl)-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 CID86703822
Molecular FormulaC70H72N2
Molecular Weight941.36 g/mol
Exact Mass940.57
IUPAC Name12,26-bis(4-decylphenyl)-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
SMILESCCCCCCCCCCc1ccc(-n2c3ccccc3c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)c2ccccc2n6-c2ccc(CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C70H72N2/c1-3-5-7-9-11-13-15-19-29-51-39-43-55(44-40-51)71-65-37-27-25-35-57(65)59-47-61-63(49-67(59)71)69(53-31-21-17-22-32-53)62-48-60-58-36-26-28-38-66(58)72(68(60)50-64(62)70(61)54-33-23-18-24-34-54)56-45-41-52(42-46-56)30-20-16-14-12-10-8-6-4-2/h17-18,21-28,31-50H,3-16,19-20,29-30H2,1-2H3
InChIKeyLFULDKUXRLLNKO-UHFFFAOYSA-N
XLogP20.89
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.36
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,26-bis(4-decylphenyl)-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-decylphenyl)-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-decylphenyl)-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 86703822) is 12,26-bis(4-decylphenyl)-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-decylphenyl)-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-decylphenyl)-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 CCCCCCCCCCc1ccc(-n2c3ccccc3c3cc4c(-c5ccccc5)c5cc6c(cc5c(-c5ccccc5)c4cc32)c2ccccc2n6-c2ccc(CCCCCCCCCC)cc2)cc1.
What is the InChIKey of 12,26-bis(4-decylphenyl)-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 LFULDKUXRLLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72N2/c1-3-5-7-9-11-13-15-19-29-51-39-43-55(44-40-51)71-65-37-27-25-35-57(65)59-47-61-63(49-67(59)71)69(53-31-21-17-22-32-53)62-48-60-58-36-26-28-38-66(58)72(68(60)50-64(62)70(61)54-33-23-18-24-34-54)56-45-41-52(42-46-56)30-20-16-14-12-10-8-6-4-2/h17-18,21-28,31-50H,3-16,19-20,29-30H2,1-2H3.
What are the key properties of 12,26-bis(4-decylphenyl)-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-decylphenyl)-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 941.36 g/mol, XLogP of 20.89, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-bis(4-decylphenyl)-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 86703822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).