1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine

C68H45N — CID 176725654

IUPAC1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILES[2H]c1cc2c(c([2H])c1[2H])-c1c(-c3cc([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3-c3c([2H])c([2H])c([2H])c([2H])c3C43c4c(cc([2H])c([2H])c4[2H])-c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c([2H])c1C2(c1c([2H])c([2H])c([2H])c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C68H45N/c1-4-22-46(23-5-1)47-42-44-50(45-43-47)69(64-41-21-39-62-66(64)56-32-13-18-37-60(56)68(62)57-34-15-10-28-51(57)52-29-11-16-35-58(52)68)63-40-19-14-30-53(63)54-33-20-38-61-65(54)55-31-12-17-36-59(55)67(61,48-24-6-2-7-25-48)49-26-8-3-9-27-49/h1-45H/i1D,2D,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,31D,32D,33D,34D,35D,37D,38D,39D,40D,41D,42D,43D,44D,45D
InChIKeyQMSQGEFDKCTGEA-LBBKSYEASA-N
MW918.37 g/mol
LogP17.20
Rot. Bonds7

About 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine

1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine (PubChem CID 176725654) has the molecular formula C68H45N and a molecular weight of 918.37 g/mol. Its IUPAC name is 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound Name1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
PubChem CID176725654
Molecular FormulaC68H45N
Molecular Weight918.37 g/mol
Exact Mass917.62
IUPAC Name1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILES[2H]c1cc2c(c([2H])c1[2H])-c1c(-c3cc([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3-c3c([2H])c([2H])c([2H])c([2H])c3C43c4c(cc([2H])c([2H])c4[2H])-c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c([2H])c1C2(c1c([2H])c([2H])c([2H])c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C68H45N/c1-4-22-46(23-5-1)47-42-44-50(45-43-47)69(64-41-21-39-62-66(64)56-32-13-18-37-60(56)68(62)57-34-15-10-28-51(57)52-29-11-16-35-58(52)68)63-40-19-14-30-53(63)54-33-20-38-61-65(54)55-31-12-17-36-59(55)67(61,48-24-6-2-7-25-48)49-26-8-3-9-27-49/h1-45H/i1D,2D,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,31D,32D,33D,34D,35D,37D,38D,39D,40D,41D,42D,43D,44D,45D
InChIKeyQMSQGEFDKCTGEA-LBBKSYEASA-N
XLogP17.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.37
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine with MolForge

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Related Compounds

1,1',2,2',3,3',4,5,5',6,6',7,7',8'-tetradecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuterio-N-[1,2,3,6,7,8-hexadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]anilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-4'-amine
CID 176725773
1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 176725741
2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 168835989
1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 171452642
1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 176725639
1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine
CID 176725587
1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168750125
1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 176725660
1,1',2,2',3,3',4,4',5,5',6,6',7',8,8',10,11-heptadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 168759206
1,1',2,3,3',4',5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-(1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-9,9'-spirobi[fluorene]-4-yl)-2',7'-bis(trideuteriomethyl)-9,9'-spirobi[fluorene]-4-amine
CID 176725692
1,1',2,2',3',4',5,5',6,6',7,7',8,8'-tetradecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-4-amine
CID 176725754
2-N'-(9,9-diphenylfluoren-4-yl)-2-N'-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791267

Frequently Asked Questions

What is the IUPAC name of 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine (CID 176725654) is 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine is [2H]c1cc2c(c([2H])c1[2H])-c1c(-c3cc([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3-c3c([2H])c([2H])c([2H])c([2H])c3C43c4c(cc([2H])c([2H])c4[2H])-c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c([2H])c1C2(c1c([2H])c([2H])c([2H])c([2H])c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1[2H].
What is the InChIKey of 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is QMSQGEFDKCTGEA-LBBKSYEASA-N. The full InChI is InChI=1S/C68H45N/c1-4-22-46(23-5-1)47-42-44-50(45-43-47)69(64-41-21-39-62-66(64)56-32-13-18-37-60(56)68(62)57-34-15-10-28-51(57)52-29-11-16-35-58(52)68)63-40-19-14-30-53(63)54-33-20-38-61-65(54)55-31-12-17-36-59(55)67(61,48-24-6-2-7-25-48)49-26-8-3-9-27-49/h1-45H/i1D,2D,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,31D,32D,33D,34D,35D,37D,38D,39D,40D,41D,42D,43D,44D,45D.
What are the key properties of 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 918.37 g/mol, XLogP of 17.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1',2,2',3,3',4',5,6,6',7,7',8,8'-tetradecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[1,2,3,5,6,7-hexadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 176725654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).