2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C79H81N5 — CID 146180279

About 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 146180279) has the molecular formula C79H81N5 and a molecular weight of 1100.55 g/mol. Its IUPAC name is 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• PubChem CID: 146180279
• Molecular Formula: C79H81N5
• Molecular Weight: 1100.55 g/mol
• Exact Mass: 1099.65
• IUPAC Name: 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• SMILES: CC(C)(C)c1cc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc5C#N)c4n(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H81N5/c1-74(2,3)48-28-33-65-61(43-48)62-44-49(75(4,5)6)29-34-66(62)81(65)54-30-27-47(46-80)69(45-54)84-64-26-22-20-24-60(64)71-68(84)36-32-58-57-31-35-67-70(72(57)83(73(58)71)56-41-52(78(13,14)15)38-53(42-56)79(16,17)18)59-23-19-21-25-63(59)82(67)55-39-50(76(7,8)9)37-51(40-55)77(10,11)12/h19-45H,1-18H3
• InChIKey: USBBWRVFLZVGPF-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 43.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.55
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 146180279) is 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1cc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc5C#N)c4n(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

The InChIKey is USBBWRVFLZVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H81N5/c1-74(2,3)48-28-33-65-61(43-48)62-44-49(75(4,5)6)29-34-66(62)81(65)54-30-27-47(46-80)69(45-54)84-64-26-22-20-24-60(64)71-68(84)36-32-58-57-31-35-67-70(72(57)83(73(58)71)56-41-52(78(13,14)15)38-53(42-56)79(16,17)18)59-23-19-21-25-63(59)82(67)55-39-50(76(7,8)9)37-51(40-55)77(10,11)12/h19-45H,1-18H3.

What are the key properties of 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?

2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 1100.55 g/mol, XLogP of 21.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,24-bis(3,5-ditert-butylphenyl)-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-4-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146180279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).