(3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene

C25H22 — CID 9498786

IUPAC(3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene
SMILESC[C@H]1[C@]23Cc4ccccc4C[C@@]2(c2ccccc2)[C@]13c1ccccc1
InChIInChI=1S/C25H22/c1-18-23-16-19-10-8-9-11-20(19)17-24(23,21-12-4-2-5-13-21)25(18,23)22-14-6-3-7-15-22/h2-15,18H,16-17H2,1H3/t18-,23+,24-,25-/m0/s1
InChIKeyRRUJBCZFHHSRHB-PVUOONDNSA-N
MW322.45 g/mol
LogP5.31
Rot. Bonds2

About (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene

(3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene (PubChem CID 9498786) has the molecular formula C25H22 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene.

Molecular Properties

Compound Name(3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene
PubChem CID9498786
Molecular FormulaC25H22
Molecular Weight322.45 g/mol
Exact Mass322.17
IUPAC Name(3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene
SMILESC[C@H]1[C@]23Cc4ccccc4C[C@@]2(c2ccccc2)[C@]13c1ccccc1
InChIInChI=1S/C25H22/c1-18-23-16-19-10-8-9-11-20(19)17-24(23,21-12-4-2-5-13-21)25(18,23)22-14-6-3-7-15-22/h2-15,18H,16-17H2,1H3/t18-,23+,24-,25-/m0/s1
InChIKeyRRUJBCZFHHSRHB-PVUOONDNSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 12865558
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CID 6455192
9,10-Dimethyltriptycene
CID 275725
Homotriptycene
CID 12310580
9-Isopropyltriptycene
CID 21723870
7,12a-Dimethyl-1,2,3,4,4a,11,12,12a-octahydrochrysene
CID 188189
1,2,3-Metheno-1H-phenalene, 2,3-dihydro
CID 142461
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CID 86201584
4-Benzhydrylidenetricyclo[5.2.0.03,5]nona-1,3(5),6-triene
CID 101224141

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene?
The IUPAC name of (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene (CID 9498786) is (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene.
What is the SMILES notation for (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene?
The canonical SMILES for (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene is C[C@H]1[C@]23Cc4ccccc4C[C@@]2(c2ccccc2)[C@]13c1ccccc1.
What is the InChIKey of (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene?
The InChIKey is RRUJBCZFHHSRHB-PVUOONDNSA-N. The full InChI is InChI=1S/C25H22/c1-18-23-16-19-10-8-9-11-20(19)17-24(23,21-12-4-2-5-13-21)25(18,23)22-14-6-3-7-15-22/h2-15,18H,16-17H2,1H3/t18-,23+,24-,25-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene?
(3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene has a molecular weight of 322.45 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-4-methyl-5,6-diphenyltetracyclo[6.4.0.03,5.03,6]dodeca-1(12),8,10-triene is sourced from PubChem (CID 9498786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).