11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene

About 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene

11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene (PubChem CID 171595238) has the molecular formula C60H34N2 and a molecular weight of 782.95 g/mol. Its IUPAC name is 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name	11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
PubChem CID	171595238
Molecular Formula	C60H34N2
Molecular Weight	782.95 g/mol
Exact Mass	782.27
IUPAC Name	11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
SMILES	c1ccc2c(c1)c1ccccc1c1cc(-c3cc4c5ccccc5n5c6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc7c8ccccc8n(c(c3)c45)c76)ccc21
InChI	InChI=1S/C60H34N2/c1-3-17-43-39(13-1)41-15-5-7-19-45(41)51-29-35(25-27-47(43)51)37-31-53-49-21-9-11-23-55(49)62-58-34-38(32-54-50-22-10-12-24-56(50)61(60(54)58)57(33-37)59(53)62)36-26-28-48-44-18-4-2-14-40(44)42-16-6-8-20-46(42)52(48)30-36/h1-34H
InChIKey	USOABBZKERNGBJ-UHFFFAOYSA-N
XLogP	16.50
TPSA	8.82 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene?

The IUPAC name of 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene (CID 171595238) is 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene is c1ccc2c(c1)c1ccccc1c1cc(-c3cc4c5ccccc5n5c6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc7c8ccccc8n(c(c3)c45)c76)ccc21.

What is the InChIKey of 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene?

The InChIKey is USOABBZKERNGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N2/c1-3-17-43-39(13-1)41-15-5-7-19-45(41)51-29-35(25-27-47(43)51)37-31-53-49-21-9-11-23-55(49)62-58-34-38(32-54-50-22-10-12-24-56(50)61(60(54)58)57(33-37)59(53)62)36-26-28-48-44-18-4-2-14-40(44)42-16-6-8-20-46(42)52(48)30-36/h1-34H.

What are the key properties of 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene?

11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 782.95 g/mol, XLogP of 16.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,23-di(triphenylen-2-yl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 171595238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).