9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile

C60H46N4O2 — CID 155360883

About 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile

9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile (PubChem CID 155360883) has the molecular formula C60H46N4O2 and a molecular weight of 855.05 g/mol. Its IUPAC name is 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile.

Molecular Properties

• Compound Name: 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile
• PubChem CID: 155360883
• Molecular Formula: C60H46N4O2
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.36
• IUPAC Name: 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile
• SMILES: Cc1cccc(C)c1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6c(C)cccc6C)c6c(C)cccc6C)ccc5cc4c2c(C#N)c13)c1c(C)cccc1C
• InChI: InChI=1S/C60H46N4O2/c1-33-13-9-14-34(2)55(33)63(56-35(3)15-10-16-36(56)4)45-23-21-41-27-47-51(29-43(41)25-45)65-59-50(32-62)60-54(49(31-61)53(47)59)48-28-42-22-24-46(26-44(42)30-52(48)66-60)64(57-37(5)17-11-18-38(57)6)58-39(7)19-12-20-40(58)8/h9-30H,1-8H3
• InChIKey: ORXSXAJDKVSSMD-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 80.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile?

The IUPAC name of 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile (CID 155360883) is 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile.

What is the SMILES notation for 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile?

The canonical SMILES for 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile is Cc1cccc(C)c1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6c(C)cccc6C)c6c(C)cccc6C)ccc5cc4c2c(C#N)c13)c1c(C)cccc1C.

What is the InChIKey of 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile?

The InChIKey is ORXSXAJDKVSSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4O2/c1-33-13-9-14-34(2)55(33)63(56-35(3)15-10-16-36(56)4)45-23-21-41-27-47-51(29-43(41)25-45)65-59-50(32-62)60-54(49(31-61)53(47)59)48-28-42-22-24-46(26-44(42)30-52(48)66-60)64(57-37(5)17-11-18-38(57)6)58-39(7)19-12-20-40(58)8/h9-30H,1-8H3.

What are the key properties of 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile?

9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile has a molecular weight of 855.05 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(N-(2,6-dimethylphenyl)-2,6-dimethylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-2,16-dicarbonitrile is sourced from PubChem (CID 155360883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).