13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene

C54H40N4 — CID 136870453

About 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene

13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene (PubChem CID 136870453) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene.

Molecular Properties

• Compound Name: 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene
• PubChem CID: 136870453
• Molecular Formula: C54H40N4
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.33
• IUPAC Name: 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene
• SMILES: CC(C)c1c(C(C)C)c2c3ccccc3c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c5c6ccccc6c1c1c5nc3c21)C=C4
• InChI: InChI=1S/C54H40N4/c1-29(2)43-44(30(3)4)50-36-22-14-12-20-34(36)48-42-28-26-40(57-42)46(32-17-9-6-10-18-32)38-24-23-37(55-38)45(31-15-7-5-8-16-31)39-25-27-41(56-39)47-33-19-11-13-21-35(33)49(43)51-52(50)54(48)58-53(47)51/h5-30,56-57H,1-4H3/b45-37-,45-39-,46-38-,46-40-,47-41-,48-42-
• InChIKey: IFKSKXFUERXABD-LLBWBJAMSA-N
• XLogP: 14.99
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene?

The IUPAC name of 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene (CID 136870453) is 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene.

What is the SMILES notation for 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene?

The canonical SMILES for 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene is CC(C)c1c(C(C)C)c2c3ccccc3c3c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c5c6ccccc6c1c1c5nc3c21)C=C4.

What is the InChIKey of 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene?

The InChIKey is IFKSKXFUERXABD-LLBWBJAMSA-N. The full InChI is InChI=1S/C54H40N4/c1-29(2)43-44(30(3)4)50-36-22-14-12-20-34(36)48-42-28-26-40(57-42)46(32-17-9-6-10-18-32)38-24-23-37(55-38)45(31-15-7-5-8-16-31)39-25-27-41(56-39)47-33-19-11-13-21-35(33)49(43)51-52(50)54(48)58-53(47)51/h5-30,56-57H,1-4H3/b45-37-,45-39-,46-38-,46-40-,47-41-,48-42-.

What are the key properties of 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene?

13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene has a molecular weight of 744.94 g/mol, XLogP of 14.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13,18-diphenyl-36,37-di(propan-2-yl)-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(35),2,4,6,8,10,12,14(39),15,17,19,21,23(32),24,26,28,30,33,36-nonadecaene is sourced from PubChem (CID 136870453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).