4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene

C40H30N6 — CID 134507698

About 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene

4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene (PubChem CID 134507698) has the molecular formula C40H30N6 and a molecular weight of 594.72 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
• PubChem CID: 134507698
• Molecular Formula: C40H30N6
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.25
• IUPAC Name: 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2nc3nc(n2)-c2cccc(c2)-c2nc(-c4ccccc4)nc(n2)-c2cccc(c2)-c2cccc-3c2)cc1
• InChI: InChI=1S/C40H30N6/c1-40(2,3)33-20-18-26(19-21-33)35-43-37-30-15-8-13-28(23-30)27-12-7-14-29(22-27)36-41-34(25-10-5-4-6-11-25)42-38(45-36)31-16-9-17-32(24-31)39(44-35)46-37/h4-24H,1-3H3
• InChIKey: ULVQJYVTHNPWMT-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene?

The IUPAC name of 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene (CID 134507698) is 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene.

What is the SMILES notation for 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene?

The canonical SMILES for 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene is CC(C)(C)c1ccc(-c2nc3nc(n2)-c2cccc(c2)-c2nc(-c4ccccc4)nc(n2)-c2cccc(c2)-c2cccc-3c2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene?

The InChIKey is ULVQJYVTHNPWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6/c1-40(2,3)33-20-18-26(19-21-33)35-43-37-30-15-8-13-28(23-30)27-12-7-14-29(22-27)36-41-34(25-10-5-4-6-11-25)42-38(45-36)31-16-9-17-32(24-31)39(44-35)46-37/h4-24H,1-3H3.

What are the key properties of 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene?

4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene has a molecular weight of 594.72 g/mol, XLogP of 9.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene is sourced from PubChem (CID 134507698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).