44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene

C48H36N4 — CID 101461994

About 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene

44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene (PubChem CID 101461994) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene.

Molecular Properties

• Compound Name: 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene
• PubChem CID: 101461994
• Molecular Formula: C48H36N4
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.29
• IUPAC Name: 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene
• SMILES: C1=CC2CCC1C1=C2c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=C5C2C=CC1CC2)c1c4C2C=CC1CC2)c1c3-c2cccc3cccc-1c23
• InChI: InChI=1S/C48H36N4/c1-3-23-4-2-6-31-40(23)30(5-1)47-38-21-36-45-28-15-11-26(12-16-28)43(45)34(50-36)19-32-41-24-7-9-25(10-8-24)42(41)33(49-32)20-35-44-27-13-17-29(18-14-27)46(44)37(51-35)22-39(52-38)48(31)47/h1-7,9,11,13,15,17,19-22,24-29,50,52H,8,10,12,14,16,18H2/b32-19+,33-20-,34-19-,35-20-,36-21-,37-22-,38-21-,39-22-
• InChIKey: DVOUGXHZJBXTEI-BTQJUIMQSA-N
• XLogP: 11.66
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene?

The IUPAC name of 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene (CID 101461994) is 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene.

What is the SMILES notation for 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene?

The canonical SMILES for 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene is C1=CC2CCC1C1=C2c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=C5C2C=CC1CC2)c1c4C2C=CC1CC2)c1c3-c2cccc3cccc-1c23.

What is the InChIKey of 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene?

The InChIKey is DVOUGXHZJBXTEI-BTQJUIMQSA-N. The full InChI is InChI=1S/C48H36N4/c1-3-23-4-2-6-31-40(23)30(5-1)47-38-21-36-45-28-15-11-26(12-16-28)43(45)34(50-36)19-32-41-24-7-9-25(10-8-24)42(41)33(49-32)20-35-44-27-13-17-29(18-14-27)46(44)37(51-35)22-39(52-38)48(31)47/h1-7,9,11,13,15,17,19-22,24-29,50,52H,8,10,12,14,16,18H2/b32-19+,33-20-,34-19-,35-20-,36-21-,37-22-,38-21-,39-22-.

What are the key properties of 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene?

44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene has a molecular weight of 668.84 g/mol, XLogP of 11.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 44,45,47,50-tetrazatetradecacyclo[37.2.2.27,10.216,19.13,37.15,12.114,21.123,35.125,29.02,38.06,11.015,20.024,34.033,46]dopentaconta-2(38),3,5(50),6(11),8,12,14,17,20,22,24(34),25,27,29(46),30,32,35,37(44),40-nonadecaene is sourced from PubChem (CID 101461994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).