8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile

C57H43N3O2 — CID 155362341

About 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile

8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile (PubChem CID 155362341) has the molecular formula C57H43N3O2 and a molecular weight of 801.99 g/mol. Its IUPAC name is 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile.

Molecular Properties

• Compound Name: 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile
• PubChem CID: 155362341
• Molecular Formula: C57H43N3O2
• Molecular Weight: 801.99 g/mol
• Exact Mass: 801.34
• IUPAC Name: 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile
• SMILES: Cc1ccc(C)c(N(c2ccc3cc4c(cc3c2)oc2cc(C#N)c3oc5cc6cc(N(c7ccccc7C)c7cc(C)ccc7C)ccc6cc5c3c24)c2ccccc2C)c1
• InChI: InChI=1S/C57H43N3O2/c1-33-15-17-37(5)50(23-33)59(48-13-9-7-11-35(48)3)44-21-19-39-27-46-52(29-41(39)25-44)61-54-31-43(32-58)57-56(55(46)54)47-28-40-20-22-45(26-42(40)30-53(47)62-57)60(49-14-10-8-12-36(49)4)51-24-34(2)16-18-38(51)6/h7-31H,1-6H3
• InChIKey: VALHTKUBVYCNTR-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 56.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile?

The IUPAC name of 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile (CID 155362341) is 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile.

What is the SMILES notation for 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile?

The canonical SMILES for 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile is Cc1ccc(C)c(N(c2ccc3cc4c(cc3c2)oc2cc(C#N)c3oc5cc6cc(N(c7ccccc7C)c7cc(C)ccc7C)ccc6cc5c3c24)c2ccccc2C)c1.

What is the InChIKey of 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile?

The InChIKey is VALHTKUBVYCNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N3O2/c1-33-15-17-37(5)50(23-33)59(48-13-9-7-11-35(48)3)44-21-19-39-27-46-52(29-41(39)25-44)61-54-31-43(32-58)57-56(55(46)54)47-28-40-20-22-45(26-42(40)30-53(47)62-57)60(49-14-10-8-12-36(49)4)51-24-34(2)16-18-38(51)6/h7-31H,1-6H3.

What are the key properties of 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile?

8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile has a molecular weight of 801.99 g/mol, XLogP of 16.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,23-bis(N-(2,5-dimethylphenyl)-2-methylanilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-15-carbonitrile is sourced from PubChem (CID 155362341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).