2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]

C53H64 — CID 168815282

About 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]

2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene] (PubChem CID 168815282) has the molecular formula C53H64 and a molecular weight of 701.10 g/mol. Its IUPAC name is 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene].

Molecular Properties

• Compound Name: 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]
• PubChem CID: 168815282
• Molecular Formula: C53H64
• Molecular Weight: 701.10 g/mol
• Exact Mass: 700.50
• IUPAC Name: 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]
• SMILES: Cc1cc(C)c2c(C)cc3c(c2c1)C1(c2ccc4c(c2-3)C(C)(C)C2=C4Cc3ccc(C(C)C)cc32)C(C2CCCCC2)C(C(C)C)C1C1CCCCC1
• InChI: InChI=1S/C53H64/c1-29(2)36-20-21-37-28-40-38-22-23-43-46(51(38)52(8,9)49(40)39(37)27-36)42-26-33(7)45-32(6)24-31(5)25-41(45)50(42)53(43)47(34-16-12-10-13-17-34)44(30(3)4)48(53)35-18-14-11-15-19-35/h20-27,29-30,34-35,44,47-48H,10-19,28H2,1-9H3
• InChIKey: BMKORINGQHZVPO-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.10
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]?

The IUPAC name of 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene] (CID 168815282) is 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene].

What is the SMILES notation for 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]?

The canonical SMILES for 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene] is Cc1cc(C)c2c(C)cc3c(c2c1)C1(c2ccc4c(c2-3)C(C)(C)C2=C4Cc3ccc(C(C)C)cc32)C(C2CCCCC2)C(C(C)C)C1C1CCCCC1.

What is the InChIKey of 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]?

The InChIKey is BMKORINGQHZVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64/c1-29(2)36-20-21-37-28-40-38-22-23-43-46(51(38)52(8,9)49(40)39(37)27-36)42-26-33(7)45-32(6)24-31(5)25-41(45)50(42)53(43)47(34-16-12-10-13-17-34)44(30(3)4)48(53)35-18-14-11-15-19-35/h20-27,29-30,34-35,44,47-48H,10-19,28H2,1-9H3.

What are the key properties of 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]?

2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene] has a molecular weight of 701.10 g/mol, XLogP of 14.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene] is sourced from PubChem (CID 168815282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).