9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile

C67H47N3O2 — CID 155360729

About 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile

9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile (PubChem CID 155360729) has the molecular formula C67H47N3O2 and a molecular weight of 926.13 g/mol. Its IUPAC name is 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile.

Molecular Properties

• Compound Name: 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile
• PubChem CID: 155360729
• Molecular Formula: C67H47N3O2
• Molecular Weight: 926.13 g/mol
• Exact Mass: 925.37
• IUPAC Name: 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile
• SMILES: Cc1cccc(C)c1N(c1cccc(-c2ccccc2)c1)c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6cccc(-c7ccccc7)c6)c6c(C)cccc6C)ccc5cc4c2cc13
• InChI: InChI=1S/C67H47N3O2/c1-41-15-11-16-42(2)64(41)69(53-25-13-23-47(31-53)45-19-7-5-8-20-45)55-29-27-49-35-57-59-39-60-58-36-50-28-30-56(34-52(50)38-63(58)72-67(60)61(40-68)66(59)71-62(57)37-51(49)33-55)70(65-43(3)17-12-18-44(65)4)54-26-14-24-48(32-54)46-21-9-6-10-22-46/h5-39H,1-4H3
• InChIKey: GZFGJCMUHIGOIS-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 56.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.13
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile?

The IUPAC name of 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile (CID 155360729) is 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile.

What is the SMILES notation for 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile?

The canonical SMILES for 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile is Cc1cccc(C)c1N(c1cccc(-c2ccccc2)c1)c1ccc2cc3c(cc2c1)oc1c(C#N)c2oc4cc5cc(N(c6cccc(-c7ccccc7)c6)c6c(C)cccc6C)ccc5cc4c2cc13.

What is the InChIKey of 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile?

The InChIKey is GZFGJCMUHIGOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N3O2/c1-41-15-11-16-42(2)64(41)69(53-25-13-23-47(31-53)45-19-7-5-8-20-45)55-29-27-49-35-57-59-39-60-58-36-50-28-30-56(34-52(50)38-63(58)72-67(60)61(40-68)66(59)71-62(57)37-51(49)33-55)70(65-43(3)17-12-18-44(65)4)54-26-14-24-48(32-54)46-21-9-6-10-22-46/h5-39H,1-4H3.

What are the key properties of 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile?

9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile has a molecular weight of 926.13 g/mol, XLogP of 19.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(N-(2,6-dimethylphenyl)-3-phenylanilino)-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-16-carbonitrile is sourced from PubChem (CID 155360729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).