8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene

C69H88Br2 — CID 122519503

About 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene

8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene (PubChem CID 122519503) has the molecular formula C69H88Br2 and a molecular weight of 1077.27 g/mol. Its IUPAC name is 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene.

Molecular Properties

• Compound Name: 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
• PubChem CID: 122519503
• Molecular Formula: C69H88Br2
• Molecular Weight: 1077.27 g/mol
• Exact Mass: 1074.53
• IUPAC Name: 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1ccccc21)C(C)(C)c1cc2c(cc1-3)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)c3ccccc3c1-2
• InChI: InChI=1S/C69H88Br2/c1-7-11-15-19-23-31-39-68(40-32-24-20-16-12-8-2)59-43-53-54-44-60-56(46-58(54)67(5,6)57(53)45-55(59)65-51-37-29-27-35-49(51)63(70)47-61(65)68)66-52-38-30-28-36-50(52)64(71)48-62(66)69(60,41-33-25-21-17-13-9-3)42-34-26-22-18-14-10-4/h27-30,35-38,43-48H,7-26,31-34,39-42H2,1-6H3
• InChIKey: XIGKXZJFJXWLDV-UHFFFAOYSA-N
• XLogP: 23.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.27
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene?

The IUPAC name of 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene (CID 122519503) is 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene.

What is the SMILES notation for 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene?

The canonical SMILES for 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene is CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1ccccc21)C(C)(C)c1cc2c(cc1-3)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)c3ccccc3c1-2.

What is the InChIKey of 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene?

The InChIKey is XIGKXZJFJXWLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H88Br2/c1-7-11-15-19-23-31-39-68(40-32-24-20-16-12-8-2)59-43-53-54-44-60-56(46-58(54)67(5,6)57(53)45-55(59)65-51-37-29-27-35-49(51)63(70)47-61(65)68)66-52-38-30-28-36-50(52)64(71)48-62(66)69(60,41-33-25-21-17-13-9-3)42-34-26-22-18-14-10-4/h27-30,35-38,43-48H,7-26,31-34,39-42H2,1-6H3.

What are the key properties of 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene?

8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene has a molecular weight of 1077.27 g/mol, XLogP of 23.36, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene is sourced from PubChem (CID 122519503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).