9,23-bis(N-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

C51H31N3O2 — CID 155360779

About 9,23-bis(N-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-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 155360779) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 9,23-bis(N-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-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: 155360779
• Molecular Formula: C51H31N3O2
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.24
• IUPAC Name: 9,23-bis(N-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: N#Cc1c2oc3cc4cc(N(c5ccccc5)c5ccccc5)ccc4cc3c2cc2c1oc1cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc12
• InChI: InChI=1S/C51H31N3O2/c52-32-47-50-45(43-27-33-21-23-41(25-35(33)29-48(43)55-50)53(37-13-5-1-6-14-37)38-15-7-2-8-16-38)31-46-44-28-34-22-24-42(26-36(34)30-49(44)56-51(46)47)54(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-31H
• InChIKey: MTPOVJLFRWMGHZ-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 56.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(N-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-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 155360779) is 9,23-bis(N-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-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-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 N#Cc1c2oc3cc4cc(N(c5ccccc5)c5ccccc5)ccc4cc3c2cc2c1oc1cc3cc(N(c4ccccc4)c4ccccc4)ccc3cc12.

What is the InChIKey of 9,23-bis(N-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 MTPOVJLFRWMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c52-32-47-50-45(43-27-33-21-23-41(25-35(33)29-48(43)55-50)53(37-13-5-1-6-14-37)38-15-7-2-8-16-38)31-46-44-28-34-22-24-42(26-36(34)30-49(44)56-51(46)47)54(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-31H.

What are the key properties of 9,23-bis(N-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-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 717.83 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(N-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 155360779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).