9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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

C68H46N4O2 — CID 155360757

About 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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 155360757) has the molecular formula C68H46N4O2 and a molecular weight of 951.14 g/mol. Its IUPAC name is 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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: 155360757
• Molecular Formula: C68H46N4O2
• Molecular Weight: 951.14 g/mol
• Exact Mass: 950.36
• IUPAC Name: 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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: Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C)c6cc(-c7ccccc7)ccc6C)ccc5cc4c2c(C#N)c13)c1cc(-c2ccccc2)ccc1C
• InChI: InChI=1S/C68H46N4O2/c1-41-15-11-13-21-59(41)71(61-35-49(25-23-43(61)3)45-17-7-5-8-18-45)53-29-27-47-33-55-63(37-51(47)31-53)73-67-58(40-70)68-66(57(39-69)65(55)67)56-34-48-28-30-54(32-52(48)38-64(56)74-68)72(60-22-14-12-16-42(60)2)62-36-50(26-24-44(62)4)46-19-9-6-10-20-46/h5-38H,1-4H3
• InChIKey: DYZZTEFPYBTDMW-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 80.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.14
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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 155360757) is 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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 Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6ccccc6C)c6cc(-c7ccccc7)ccc6C)ccc5cc4c2c(C#N)c13)c1cc(-c2ccccc2)ccc1C.

What is the InChIKey of 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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 DYZZTEFPYBTDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4O2/c1-41-15-11-13-21-59(41)71(61-35-49(25-23-43(61)3)45-17-7-5-8-18-45)53-29-27-47-33-55-63(37-51(47)31-53)73-67-58(40-70)68-66(57(39-69)65(55)67)56-34-48-28-30-54(32-52(48)38-64(56)74-68)72(60-22-14-12-16-42(60)2)62-36-50(26-24-44(62)4)46-19-9-6-10-20-46/h5-38H,1-4H3.

What are the key properties of 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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 951.14 g/mol, XLogP of 19.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(2-methyl-N-(2-methyl-5-phenylphenyl)anilino)-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 155360757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).