(1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene

C36H26 — CID 11944764

IUPAC(1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene
SMILESc1ccc2c(c1)-c1ccccc1[C@@H]1[C@@H](c3ccc4ccccc4c3)[C@H](c3ccc4ccccc4c3)[C@@H]21
InChIInChI=1S/C36H26/c1-3-11-25-21-27(19-17-23(25)9-1)33-34(28-20-18-24-10-2-4-12-26(24)22-28)36-32-16-8-6-14-30(32)29-13-5-7-15-31(29)35(33)36/h1-22,33-36H/t33-,34-,35+,36+/m0/s1
InChIKeyQYLYTMLNMITGTH-CLLHQPRTSA-N
MW458.60 g/mol
LogP9.42
Rot. Bonds2

About (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene

(1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene (PubChem CID 11944764) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene.

Molecular Properties

Compound Name(1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene
PubChem CID11944764
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name(1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene
SMILESc1ccc2c(c1)-c1ccccc1[C@@H]1[C@@H](c3ccc4ccccc4c3)[C@H](c3ccc4ccccc4c3)[C@@H]21
InChIInChI=1S/C36H26/c1-3-11-25-21-27(19-17-23(25)9-1)33-34(28-20-18-24-10-2-4-12-26(24)22-28)36-32-16-8-6-14-30(32)29-13-5-7-15-31(29)35(33)36/h1-22,33-36H/t33-,34-,35+,36+/m0/s1
InChIKeyQYLYTMLNMITGTH-CLLHQPRTSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene?
The IUPAC name of (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene (CID 11944764) is (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene.
What is the SMILES notation for (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene?
The canonical SMILES for (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene is c1ccc2c(c1)-c1ccccc1[C@@H]1[C@@H](c3ccc4ccccc4c3)[C@H](c3ccc4ccccc4c3)[C@@H]21.
What is the InChIKey of (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene?
The InChIKey is QYLYTMLNMITGTH-CLLHQPRTSA-N. The full InChI is InChI=1S/C36H26/c1-3-11-25-21-27(19-17-23(25)9-1)33-34(28-20-18-24-10-2-4-12-26(24)22-28)36-32-16-8-6-14-30(32)29-13-5-7-15-31(29)35(33)36/h1-22,33-36H/t33-,34-,35+,36+/m0/s1.
What are the key properties of (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene?
(1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene has a molecular weight of 458.60 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,2aR,10bR)-1,2-dinaphthalen-2-yl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene is sourced from PubChem (CID 11944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).