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

C62H42 — CID 169007012

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene (PubChem CID 169007012) has the molecular formula C62H42 and a molecular weight of 828.27 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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene
• PubChem CID: 169007012
• Molecular Formula: C62H42
• Molecular Weight: 828.27 g/mol
• Exact Mass: 827.59
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene
• SMILES: [2H]c1cc2c([2H])c([2H])c3c(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c4c([2H])c(-c6c([2H])c([2H])c7c(c6[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c6c([2H])c(-c8c([2H])c([2H])c9c([2H])c([2H])c%10c([2H])c([2H])c([2H])c%11c([2H])c([2H])c8c9c%10%11)c([2H])c([2H])c6-7)c([2H])c([2H])c4-5)c([2H])c([2H])c4c([2H])c([2H])c(c1[2H])c2c43
• InChI: InChI=1S/C62H42/c1-61(2)53-31-41(19-25-47(53)49-27-21-43(33-55(49)61)45-23-15-39-13-11-35-7-5-9-37-17-29-51(45)59(39)57(35)37)42-20-26-48-50-28-22-44(34-56(50)62(3,4)54(48)32-42)46-24-16-40-14-12-36-8-6-10-38-18-30-52(46)60(40)58(36)38/h5-34H,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: ZXNXGLHGHXUGGU-QTZPHZCJSA-N
• XLogP: 17.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.27
LogP ≤ 5	17.09
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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene (CID 169007012) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,3,4,5,6,8-hexadeuterio-7-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene is [2H]c1cc2c([2H])c([2H])c3c(-c4c([2H])c([2H])c5c(c4[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c4c([2H])c(-c6c([2H])c([2H])c7c(c6[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c6c([2H])c(-c8c([2H])c([2H])c9c([2H])c([2H])c%10c([2H])c([2H])c([2H])c%11c([2H])c([2H])c8c9c%10%11)c([2H])c([2H])c6-7)c([2H])c([2H])c4-5)c([2H])c([2H])c4c([2H])c([2H])c(c1[2H])c2c43.

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

The InChIKey is ZXNXGLHGHXUGGU-QTZPHZCJSA-N. The full InChI is InChI=1S/C62H42/c1-61(2)53-31-41(19-25-47(53)49-27-21-43(33-55(49)61)45-23-15-39-13-11-35-7-5-9-37-17-29-51(45)59(39)57(35)37)42-20-26-48-50-28-22-44(34-56(50)62(3,4)54(48)32-42)46-24-16-40-14-12-36-8-6-10-38-18-30-52(46)60(40)58(36)38/h5-34H,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.

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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene has a molecular weight of 828.27 g/mol, XLogP of 17.09, 7 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-[1,3,4,5,6,8-hexadeuterio-7-(2,3,4,5,6,7,9,10-octadeuteriopyren-1-yl)-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9-bis(trideuteriomethyl)fluoren-2-yl]pyrene is sourced from PubChem (CID 169007012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).