1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene

About 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene

1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene (PubChem CID 166571648) has the molecular formula C44H28 and a molecular weight of 582.87 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene.

Molecular Properties

Compound Name	1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene
PubChem CID	166571648
Molecular Formula	C44H28
Molecular Weight	582.87 g/mol
Exact Mass	582.38
IUPAC Name	1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene
SMILES	[2H]c1cc2c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])cc34)c2c([2H])c1[2H]
InChI	InChI=1S/C44H28/c1-2-12-32-27-33(26-23-29(32)11-1)30-21-24-31(25-22-30)43-38-17-7-9-19-40(38)44(41-20-10-8-18-39(41)43)42-28-34-13-3-4-14-35(34)36-15-5-6-16-37(36)42/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
InChIKey	GACFHDUNLQQORL-URNATNCDSA-N
XLogP	12.45
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	3
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.87
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene?

The IUPAC name of 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene (CID 166571648) is 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene.

What is the SMILES notation for 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene?

The canonical SMILES for 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene is [2H]c1cc2c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])cc34)c2c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene?

The InChIKey is GACFHDUNLQQORL-URNATNCDSA-N. The full InChI is InChI=1S/C44H28/c1-2-12-32-27-33(26-23-29(32)11-1)30-21-24-31(25-22-30)43-38-17-7-9-19-40(38)44(41-20-10-8-18-39(41)43)42-28-34-13-3-4-14-35(34)36-15-5-6-16-37(36)42/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,17D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene?

1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene has a molecular weight of 582.87 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene is sourced from PubChem (CID 166571648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).