1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]

C₄₁H₄₀ — CID 168815153

About 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]

1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene] (PubChem CID 168815153) has the molecular formula C₄₁H₄₀ and a molecular weight of 532.77 g/mol. Its IUPAC name is 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene].

Molecular Properties

• Compound Name: 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
• PubChem CID: 168815153
• Molecular Formula: C₄₁H₄₀
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.31
• IUPAC Name: 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
• SMILES: CC1=CC2(CC(C)=C1)c1ccc3c(c1-c1cc(C)c4c(C)cc(C)cc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H40/c1-22-17-25(4)33-26(5)19-30-34-32(41(35(30)29(33)18-22)20-23(2)16-24(3)21-41)15-14-28-36(34)40(8,9)37-27-12-10-11-13-31(27)39(6,7)38(28)37/h10-20H,21H2,1-9H3
• InChIKey: UKQIAGWOVSRKFY-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 0.00 Ų
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	10.82
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 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]?

The IUPAC name of 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene] (CID 168815153) is 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene].

What is the SMILES notation for 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]?

The canonical SMILES for 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene] is CC1=CC2(CC(C)=C1)c1ccc3c(c1-c1cc(C)c4c(C)cc(C)cc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21.

What is the InChIKey of 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]?

The InChIKey is UKQIAGWOVSRKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40/c1-22-17-25(4)33-26(5)19-30-34-32(41(35(30)29(33)18-22)20-23(2)16-24(3)21-41)15-14-28-36(34)40(8,9)37-27-12-10-11-13-31(27)39(6,7)38(28)37/h10-20H,21H2,1-9H3.

What are the key properties of 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]?

1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene] has a molecular weight of 532.77 g/mol, XLogP of 10.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3',3',11',11',21',23',25'-nonamethylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene] is sourced from PubChem (CID 168815153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168815153 — identifiers, structure, computed properties (public domain)

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