9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C44H36 — CID 59805370

IUPAC9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESCC(C)c1ccc(-c2cc3c4ccccc4c4cc(-c5ccc(C(C)C)cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C44H36/c1-27(2)29-17-21-31(22-18-29)39-25-41-33-11-5-6-12-34(33)42-26-40(32-23-19-30(20-24-32)28(3)4)36-14-8-10-16-38(36)44(42)43(41)37-15-9-7-13-35(37)39/h5-28H,1-4H3
InChIKeyXDYPGDBEAZVWEP-UHFFFAOYSA-N
MW564.77 g/mol
LogP13.03
Rot. Bonds4

About 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 59805370) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID59805370
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESCC(C)c1ccc(-c2cc3c4ccccc4c4cc(-c5ccc(C(C)C)cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C44H36/c1-27(2)29-17-21-31(22-18-29)39-25-41-33-11-5-6-12-34(33)42-26-40(32-23-19-30(20-24-32)28(3)4)36-14-8-10-16-38(36)44(42)43(41)37-15-9-7-13-35(37)39/h5-28H,1-4H3
InChIKeyXDYPGDBEAZVWEP-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Related Compounds

2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 137393598
7,32-dimethyl-14,25-bis(4-propan-2-ylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58402014
2-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137393008
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 137393003
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10,21-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 59805370) is 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is CC(C)c1ccc(-c2cc3c4ccccc4c4cc(-c5ccc(C(C)C)cc5)c5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is XDYPGDBEAZVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36/c1-27(2)29-17-21-31(22-18-29)39-25-41-33-11-5-6-12-34(33)42-26-40(32-23-19-30(20-24-32)28(3)4)36-14-8-10-16-38(36)44(42)43(41)37-15-9-7-13-35(37)39/h5-28H,1-4H3.
What are the key properties of 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 564.77 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-bis(4-propan-2-ylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 59805370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).