5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C116H136O4 — CID 101413618

About 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 101413618) has the molecular formula C116H136O4 and a molecular weight of 1594.36 g/mol. Its IUPAC name is 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
• PubChem CID: 101413618
• Molecular Formula: C116H136O4
• Molecular Weight: 1594.36 g/mol
• Exact Mass: 1593.04
• IUPAC Name: 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
• SMILES: CCCCCCCCCOc1c2cc(-c3ccc(-c4ccc(C)cc4)cc3)cc1Cc1cc(-c3ccc(-c4ccc(C)cc4)cc3)cc(c1OCCCCCCCCC)Cc1cc(-c3ccc(-c4ccc(C)cc4)cc3)cc(c1OCCCCCCCCC)Cc1cc(-c3ccc(-c4ccc(C)cc4)cc3)cc(c1OCCCCCCCCC)C2
• InChI: InChI=1S/C116H136O4/c1-9-13-17-21-25-29-33-69-117-113-105-73-101(97-61-53-93(54-62-97)89-45-37-85(5)38-46-89)74-106(113)82-108-76-103(99-65-57-95(58-66-99)91-49-41-87(7)42-50-91)78-110(115(108)119-71-35-31-27-23-19-15-11-3)84-112-80-104(100-67-59-96(60-68-100)92-51-43-88(8)44-52-92)79-111(116(112)120-72-36-32-28-24-20-16-12-4)83-109-77-102(98-63-55-94(56-64-98)90-47-39-86(6)40-48-90)75-107(81-105)114(109)118-70-34-30-26-22-18-14-10-2/h37-68,73-80H,9-36,69-72,81-84H2,1-8H3
• InChIKey: LWFDCQJYEXRGRO-UHFFFAOYSA-N
• XLogP: 33.45
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1594.36
LogP ≤ 5	33.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The IUPAC name of 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 101413618) is 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

What is the SMILES notation for 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The canonical SMILES for 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCCCCCCCOc1c2cc(-c3ccc(-c4ccc(C)cc4)cc3)cc1Cc1cc(-c3ccc(-c4ccc(C)cc4)cc3)cc(c1OCCCCCCCCC)Cc1cc(-c3ccc(-c4ccc(C)cc4)cc3)cc(c1OCCCCCCCCC)Cc1cc(-c3ccc(-c4ccc(C)cc4)cc3)cc(c1OCCCCCCCCC)C2.

What is the InChIKey of 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The InChIKey is LWFDCQJYEXRGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H136O4/c1-9-13-17-21-25-29-33-69-117-113-105-73-101(97-61-53-93(54-62-97)89-45-37-85(5)38-46-89)74-106(113)82-108-76-103(99-65-57-95(58-66-99)91-49-41-87(7)42-50-91)78-110(115(108)119-71-35-31-27-23-19-15-11-3)84-112-80-104(100-67-59-96(60-68-100)92-51-43-88(8)44-52-92)79-111(116(112)120-72-36-32-28-24-20-16-12-4)83-109-77-102(98-63-55-94(56-64-98)90-47-39-86(6)40-48-90)75-107(81-105)114(109)118-70-34-30-26-22-18-14-10-2/h37-68,73-80H,9-36,69-72,81-84H2,1-8H3.

What are the key properties of 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1594.36 g/mol, XLogP of 33.45, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 101413618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).