16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene

C76H44N6O2 — CID 139459506

About 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene

16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene (PubChem CID 139459506) has the molecular formula C76H44N6O2 and a molecular weight of 1073.23 g/mol. Its IUPAC name is 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene
• PubChem CID: 139459506
• Molecular Formula: C76H44N6O2
• Molecular Weight: 1073.23 g/mol
• Exact Mass: 1072.35
• IUPAC Name: 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc2c(c1)Oc1cc3c4cc5cc6ccccc6cc5cc4n(-c4ccncc4)c3cc1N2c1ccc2cc3cc(N4c5ccccc5Oc5cc6c7cc8cc9ccccc9cc8cc7n(-c7ccncc7)c6cc54)ccc3cc2c1
• InChI: InChI=1S/C76H44N6O2/c1-3-11-47-31-55-39-67-61(37-53(55)29-45(47)9-1)63-41-75-71(43-69(63)79(67)57-21-25-77-26-22-57)81(65-13-5-7-15-73(65)83-75)59-19-17-49-34-52-36-60(20-18-50(52)33-51(49)35-59)82-66-14-6-8-16-74(66)84-76-42-64-62-38-54-30-46-10-2-4-12-48(46)32-56(54)40-68(62)80(70(64)44-72(76)82)58-23-27-78-28-24-58/h1-44H
• InChIKey: UIPNDGSFCRKAKX-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 60.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.23
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The IUPAC name of 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene (CID 139459506) is 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)Oc1cc3c4cc5cc6ccccc6cc5cc4n(-c4ccncc4)c3cc1N2c1ccc2cc3cc(N4c5ccccc5Oc5cc6c7cc8cc9ccccc9cc8cc7n(-c7ccncc7)c6cc54)ccc3cc2c1.

What is the InChIKey of 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

The InChIKey is UIPNDGSFCRKAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44N6O2/c1-3-11-47-31-55-39-67-61(37-53(55)29-45(47)9-1)63-41-75-71(43-69(63)79(67)57-21-25-77-26-22-57)81(65-13-5-7-15-73(65)83-75)59-19-17-49-34-52-36-60(20-18-50(52)33-51(49)35-59)82-66-14-6-8-16-74(66)84-76-42-64-62-38-54-30-46-10-2-4-12-48(46)32-56(54)40-68(62)80(70(64)44-72(76)82)58-23-27-78-28-24-58/h1-44H.

What are the key properties of 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?

16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene has a molecular weight of 1073.23 g/mol, XLogP of 20.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-pyridin-4-yl-12-[6-(16-pyridin-4-yl-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5-oxa-12,16-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 139459506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).