1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene

C53H34 — CID 166019554

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene (PubChem CID 166019554) has the molecular formula C53H34 and a molecular weight of 705.06 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene
• PubChem CID: 166019554
• Molecular Formula: C53H34
• Molecular Weight: 705.06 g/mol
• Exact Mass: 704.48
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c([2H])c2-3)c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c1[2H]
• InChI: InChI=1S/C53H34/c1-53(2)47-29-38(37-10-5-11-39(28-37)41-22-16-35-14-12-31-6-3-8-33-18-26-45(41)51(35)49(31)33)20-24-43(47)44-25-21-40(30-48(44)53)42-23-17-36-15-13-32-7-4-9-34-19-27-46(42)52(36)50(32)34/h3-30H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: QGWGSJMHYCKHTQ-NRTITGRCSA-N
• XLogP: 14.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.06
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene (CID 166019554) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene.

What is the SMILES notation for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene?

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c([2H])c2-3)c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene?

The InChIKey is QGWGSJMHYCKHTQ-NRTITGRCSA-N. The full InChI is InChI=1S/C53H34/c1-53(2)47-29-38(37-10-5-11-39(28-37)41-22-16-35-14-12-31-6-3-8-33-18-26-45(41)51(35)49(31)33)20-24-43(47)44-25-21-40(30-48(44)53)42-23-17-36-15-13-32-7-4-9-34-19-27-46(42)52(36)50(32)34/h3-30H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene?

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene has a molecular weight of 705.06 g/mol, XLogP of 14.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene is sourced from PubChem (CID 166019554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).