1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]

C36H28 — CID 164748345

About 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]

1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene] (PubChem CID 164748345) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene].

Molecular Properties

• Compound Name: 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]
• PubChem CID: 164748345
• Molecular Formula: C36H28
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]
• SMILES: CC1=CC2(CC(C)=C1)c1ccc3cccc4c3c1-c1c(cc3c(C)cccc3c12)C4c1ccccc1
• InChI: InChI=1S/C36H28/c1-21-17-22(2)20-36(19-21)30-16-15-25-12-8-14-27-31(24-10-5-4-6-11-24)29-18-28-23(3)9-7-13-26(28)35(36)33(29)34(30)32(25)27/h4-19,31H,20H2,1-3H3
• InChIKey: AWYNIAROJBMRCT-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]?

The IUPAC name of 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene] (CID 164748345) is 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene].

What is the SMILES notation for 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]?

The canonical SMILES for 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene] is CC1=CC2(CC(C)=C1)c1ccc3cccc4c3c1-c1c(cc3c(C)cccc3c12)C4c1ccccc1.

What is the InChIKey of 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]?

The InChIKey is AWYNIAROJBMRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28/c1-21-17-22(2)20-36(19-21)30-16-15-25-12-8-14-27-31(24-10-5-4-6-11-24)29-18-28-23(3)9-7-13-26(28)35(36)33(29)34(30)32(25)27/h4-19,31H,20H2,1-3H3.

What are the key properties of 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]?

1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene] has a molecular weight of 460.62 g/mol, XLogP of 9.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene] is sourced from PubChem (CID 164748345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).