25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene

C54H38 — CID 123959773

IUPAC25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
SMILESCC1(C)c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2-c2cc3c(cc21)-c1cc2c4ccccc4c4ccccc4c2cc1C3(C)C
InChIInChI=1S/C54H38/c1-53(2)49-25-32(42-26-43-33-14-6-5-13-31(33)21-23-40(43)36-17-7-10-18-37(36)42)22-24-41(49)47-29-52-48(30-51(47)53)46-27-44-38-19-11-8-15-34(38)35-16-9-12-20-39(35)45(44)28-50(46)54(52,3)4/h5-30H,1-4H3
InChIKeyBEVLYKMIDWHVTG-UHFFFAOYSA-N
MW686.90 g/mol
LogP14.89
Rot. Bonds1

About 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene

25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene (PubChem CID 123959773) has the molecular formula C54H38 and a molecular weight of 686.90 g/mol. Its IUPAC name is 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene.

Molecular Properties

Compound Name25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
PubChem CID123959773
Molecular FormulaC54H38
Molecular Weight686.90 g/mol
Exact Mass686.30
IUPAC Name25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
SMILESCC1(C)c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2-c2cc3c(cc21)-c1cc2c4ccccc4c4ccccc4c2cc1C3(C)C
InChIInChI=1S/C54H38/c1-53(2)49-25-32(42-26-43-33-14-6-5-13-31(33)21-23-40(43)36-17-7-10-18-37(36)42)22-24-41(49)47-29-52-48(30-51(47)53)46-27-44-38-19-11-8-15-34(38)35-16-9-12-20-39(35)45(44)28-50(46)54(52,3)4/h5-30H,1-4H3
InChIKeyBEVLYKMIDWHVTG-UHFFFAOYSA-N
XLogP14.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The IUPAC name of 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene (CID 123959773) is 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene.
What is the SMILES notation for 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The canonical SMILES for 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene is CC1(C)c2cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc2-c2cc3c(cc21)-c1cc2c4ccccc4c4ccccc4c2cc1C3(C)C.
What is the InChIKey of 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
The InChIKey is BEVLYKMIDWHVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38/c1-53(2)49-25-32(42-26-43-33-14-6-5-13-31(33)21-23-40(43)36-17-7-10-18-37(36)42)22-24-41(49)47-29-52-48(30-51(47)53)46-27-44-38-19-11-8-15-34(38)35-16-9-12-20-39(35)45(44)28-50(46)54(52,3)4/h5-30H,1-4H3.
What are the key properties of 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene?
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene has a molecular weight of 686.90 g/mol, XLogP of 14.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene is sourced from PubChem (CID 123959773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).