45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile

C64H33N3 — CID 164528644

About 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile

45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile (PubChem CID 164528644) has the molecular formula C64H33N3 and a molecular weight of 843.99 g/mol. Its IUPAC name is 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile.

Molecular Properties

• Compound Name: 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile
• PubChem CID: 164528644
• Molecular Formula: C64H33N3
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.27
• IUPAC Name: 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c(c4c5c6c(c(C#N)cc5n2c14)C1c2ccccc2C12c1ccccc1C62)C1c2ccccc2C12c1ccccc1C32
• InChI: InChI=1S/C64H33N3/c65-28-30-25-46-52(55-48(30)50-32-13-1-3-15-34(32)51(55)35-16-4-2-14-33(35)50)41-27-40-53(60-38-19-7-10-22-43(38)63(60)42-21-9-5-17-36(42)58(40)63)57-54-47(67(46)62(41)57)26-31(29-66)49-56(54)61-39-20-8-12-24-45(39)64(61)44-23-11-6-18-37(44)59(49)64/h1-27,50-51,58-61H
• InChIKey: HCTZIGRGXJADKX-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 51.99 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile?

The IUPAC name of 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile (CID 164528644) is 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile.

What is the SMILES notation for 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile?

The canonical SMILES for 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c(c4c5c6c(c(C#N)cc5n2c14)C1c2ccccc2C12c1ccccc1C62)C1c2ccccc2C12c1ccccc1C32.

What is the InChIKey of 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile?

The InChIKey is HCTZIGRGXJADKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H33N3/c65-28-30-25-46-52(55-48(30)50-32-13-1-3-15-34(32)51(55)35-16-4-2-14-33(35)50)41-27-40-53(60-38-19-7-10-22-43(38)63(60)42-21-9-5-17-36(42)58(40)63)57-54-47(67(46)62(41)57)26-31(29-66)49-56(54)61-39-20-8-12-24-45(39)64(61)44-23-11-6-18-37(44)59(49)64/h1-27,50-51,58-61H.

What are the key properties of 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile?

45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile has a molecular weight of 843.99 g/mol, XLogP of 13.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 45-azanonadecacyclo[48.6.6.14,23.02,49.03,46.06,22.07,14.08,13.014,21.015,20.024,44.025,41.026,33.027,32.033,40.034,39.051,56.057,62.045,63]trihexaconta-2(49),3(46),4,6(22),8,10,12,15,17,19,23(63),24(44),25(41),27,29,31,34,36,38,42,47,51,53,55,57,59,61-heptacosaene-42,48-dicarbonitrile is sourced from PubChem (CID 164528644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).