4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile

C54H28N6O2 — CID 155359666

About 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile

4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile (PubChem CID 155359666) has the molecular formula C54H28N6O2 and a molecular weight of 792.86 g/mol. Its IUPAC name is 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile
• PubChem CID: 155359666
• Molecular Formula: C54H28N6O2
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.23
• IUPAC Name: 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccc(C#N)cc7)c7ccc(C#N)cc7)ccc6cc5c3cc24)cc1
• InChI: InChI=1S/C54H28N6O2/c55-29-33-1-11-41(12-2-33)59(42-13-3-34(30-56)4-14-42)45-19-9-37-23-47-49-27-50-48-24-38-10-20-46(60(43-15-5-35(31-57)6-16-43)44-17-7-36(32-58)8-18-44)22-40(38)26-52(48)62-54(50)28-53(49)61-51(47)25-39(37)21-45/h1-28H
• InChIKey: VAXXJELZODBOAO-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 127.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile?

The IUPAC name of 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile (CID 155359666) is 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile?

The canonical SMILES for 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c(cc3c2)oc2cc3oc5cc6cc(N(c7ccc(C#N)cc7)c7ccc(C#N)cc7)ccc6cc5c3cc24)cc1.

What is the InChIKey of 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile?

The InChIKey is VAXXJELZODBOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6O2/c55-29-33-1-11-41(12-2-33)59(42-13-3-34(30-56)4-14-42)45-19-9-37-23-47-49-27-50-48-24-38-10-20-46(60(43-15-5-35(31-57)6-16-43)44-17-7-36(32-58)8-18-44)22-40(38)26-52(48)62-54(50)28-53(49)61-51(47)25-39(37)21-45/h1-28H.

What are the key properties of 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile?

4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile has a molecular weight of 792.86 g/mol, XLogP of 14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-N-[23-(4-cyano-N-(4-cyanophenyl)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-tridecaen-9-yl]anilino)benzonitrile is sourced from PubChem (CID 155359666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).