13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene

C66H60 — CID 58471058

About 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene

13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene (PubChem CID 58471058) has the molecular formula C66H60 and a molecular weight of 853.21 g/mol. Its IUPAC name is 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene.

Molecular Properties

• Compound Name: 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene
• PubChem CID: 58471058
• Molecular Formula: C66H60
• Molecular Weight: 853.21 g/mol
• Exact Mass: 852.47
• IUPAC Name: 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene
• SMILES: CC(C)(C)c1cc2c3c(cc(C(C)(C)C)cc3c1)-c1cc3c(ccc4c5cc6c(cc5c(-c5ccccc5-c5ccccc5)cc34)-c3cc(C(C)(C)C)cc4cc(C(C)(C)C)cc-6c34)cc1-2
• InChI: InChI=1S/C66H60/c1-63(2,3)41-24-39-25-42(64(4,5)6)30-58-54-33-48-38(28-49(54)57(29-41)61(39)58)22-23-47-50(48)34-51(46-21-17-16-20-45(46)37-18-14-13-15-19-37)53-36-56-55(35-52(47)53)59-31-43(65(7,8)9)26-40-27-44(66(10,11)12)32-60(56)62(40)59/h13-36H,1-12H3
• InChIKey: JJGFZSMIVBGORH-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.21
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene?

The IUPAC name of 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene (CID 58471058) is 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene.

What is the SMILES notation for 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene?

The canonical SMILES for 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene is CC(C)(C)c1cc2c3c(cc(C(C)(C)C)cc3c1)-c1cc3c(ccc4c5cc6c(cc5c(-c5ccccc5-c5ccccc5)cc34)-c3cc(C(C)(C)C)cc4cc(C(C)(C)C)cc-6c34)cc1-2.

What is the InChIKey of 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene?

The InChIKey is JJGFZSMIVBGORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60/c1-63(2,3)41-24-39-25-42(64(4,5)6)30-58-54-33-48-38(28-49(54)57(29-41)61(39)58)22-23-47-50(48)34-51(46-21-17-16-20-45(46)37-18-14-13-15-19-37)53-36-56-55(35-52(47)53)59-31-43(65(7,8)9)26-40-27-44(66(10,11)12)32-60(56)62(40)59/h13-36H,1-12H3.

What are the key properties of 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene?

13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene has a molecular weight of 853.21 g/mol, XLogP of 19.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13,17,31,35-tetratert-butyl-7-(2-phenylphenyl)decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8,10(20),11,13,15,17,19(38),21,24,26,29(37),30,32,34-nonadecaene is sourced from PubChem (CID 58471058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).