ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C49H51N — CID 143425652

About ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 143425652) has the molecular formula C49H51N and a molecular weight of 653.95 g/mol. Its IUPAC name is ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 143425652
• Molecular Formula: C49H51N
• Molecular Weight: 653.95 g/mol
• Exact Mass: 653.40
• IUPAC Name: ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC.CC.CC1(C)c2cc(-c3ccccc3)cc3c2N2c4c1cc(-c1ccccc1)cc4C(C)(C)c1cc(-c4ccccc4)cc(c12)C3(C)C
• InChI: InChI=1S/C45H39N.2C2H6/c1-43(2)34-22-31(28-16-10-7-11-17-28)24-36-40(34)46-41-35(43)23-32(29-18-12-8-13-19-29)25-37(41)45(5,6)39-27-33(30-20-14-9-15-21-30)26-38(42(39)46)44(36,3)4;2*1-2/h7-27H,1-6H3;2*1-2H3
• InChIKey: HAVIVVWNDOUSGS-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 143425652) is ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC.CC.CC1(C)c2cc(-c3ccccc3)cc3c2N2c4c1cc(-c1ccccc1)cc4C(C)(C)c1cc(-c4ccccc4)cc(c12)C3(C)C.

What is the InChIKey of ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is HAVIVVWNDOUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N.2C2H6/c1-43(2)34-22-31(28-16-10-7-11-17-28)24-36-40(34)46-41-35(43)23-32(29-18-12-8-13-19-29)25-37(41)45(5,6)39-27-33(30-20-14-9-15-21-30)26-38(42(39)46)44(36,3)4;2*1-2/h7-27H,1-6H3;2*1-2H3.

What are the key properties of ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 653.95 g/mol, XLogP of 14.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;8,8,14,14,22,22-hexamethyl-5,11,17-triphenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 143425652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).