4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene

C44H28N4 — CID 145350943

About 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene

4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 145350943) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
• PubChem CID: 145350943
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
• SMILES: C1=C(c2ccccc2)NC(c2ccccc2)N=C1n1c2ccccc2c2c3ccccc3c3c4cccc5c6ccccc6n(c54)c3c21
• InChI: InChI=1S/C44H28N4/c1-3-14-27(15-4-1)35-26-38(46-44(45-35)28-16-5-2-6-17-28)47-37-25-12-10-21-33(37)39-30-19-7-8-20-31(30)40-34-23-13-22-32-29-18-9-11-24-36(29)48(41(32)34)43(40)42(39)47/h1-26,44-45H
• InChIKey: INBACSAKOJVNAJ-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

The IUPAC name of 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene (CID 145350943) is 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene.

What is the SMILES notation for 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

The canonical SMILES for 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene is C1=C(c2ccccc2)NC(c2ccccc2)N=C1n1c2ccccc2c2c3ccccc3c3c4cccc5c6ccccc6n(c54)c3c21.

What is the InChIKey of 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

The InChIKey is INBACSAKOJVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-3-14-27(15-4-1)35-26-38(46-44(45-35)28-16-5-2-6-17-28)47-37-25-12-10-21-33(37)39-30-19-7-8-20-31(30)40-34-23-13-22-32-29-18-9-11-24-36(29)48(41(32)34)43(40)42(39)47/h1-26,44-45H.

What are the key properties of 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 612.74 g/mol, XLogP of 10.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 145350943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).