1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine

C65H41NO — CID 176870986

IUPAC1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c3c([2H])c([2H])c([2H])c4c3oc3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C65H41NO/c1-4-19-42(20-5-1)45-35-38-60(54(39-45)43-21-6-2-7-22-43)66(61-34-18-30-53-62-48-26-11-10-25-46(48)40-55(64(62)67-63(53)61)44-23-8-3-9-24-44)47-36-37-52-51-29-14-17-33-58(51)65(59(52)41-47)56-31-15-12-27-49(56)50-28-13-16-32-57(50)65/h1-41H/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,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D
InChIKeyXZTKMLAHJWSRMX-QIHDECFVSA-N
MW893.30 g/mol
LogP17.55
Rot. Bonds6

About 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine

1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine (PubChem CID 176870986) has the molecular formula C65H41NO and a molecular weight of 893.30 g/mol. Its IUPAC name is 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine.

Molecular Properties

Compound Name1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine
PubChem CID176870986
Molecular FormulaC65H41NO
Molecular Weight893.30 g/mol
Exact Mass892.58
IUPAC Name1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c3c([2H])c([2H])c([2H])c4c3oc3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C65H41NO/c1-4-19-42(20-5-1)45-35-38-60(54(39-45)43-21-6-2-7-22-43)66(61-34-18-30-53-62-48-26-11-10-25-46(48)40-55(64(62)67-63(53)61)44-23-8-3-9-24-44)47-36-37-52-51-29-14-17-33-58(51)65(59(52)41-47)56-31-15-12-27-49(56)50-28-13-16-32-57(50)65/h1-41H/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,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D
InChIKeyXZTKMLAHJWSRMX-QIHDECFVSA-N
XLogP17.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.30
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine with MolForge

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Related Compounds

2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine
CID 177069916
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
2,3,6,7,8,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,6-tetradeuterio-5-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine
CID 177069285
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
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
1,2,3,4,8,9-hexadeuterio-7-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 170675459
2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
CID 171588942
1',2,2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-1-amine
CID 168749976
1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 168750056
1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167403115
1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine
CID 171588971
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737646

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine?
The IUPAC name of 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine (CID 176870986) is 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine.
What is the SMILES notation for 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine?
The canonical SMILES for 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c53)c3c([2H])c([2H])c([2H])c([2H])c3-4)c3c([2H])c([2H])c([2H])c4c3oc3c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine?
The InChIKey is XZTKMLAHJWSRMX-QIHDECFVSA-N. The full InChI is InChI=1S/C65H41NO/c1-4-19-42(20-5-1)45-35-38-60(54(39-45)43-21-6-2-7-22-43)66(61-34-18-30-53-62-48-26-11-10-25-46(48)40-55(64(62)67-63(53)61)44-23-8-3-9-24-44)47-36-37-52-51-29-14-17-33-58(51)65(59(52)41-47)56-31-15-12-27-49(56)50-28-13-16-32-57(50)65/h1-41H/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,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D.
What are the key properties of 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine?
1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine has a molecular weight of 893.30 g/mol, XLogP of 17.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,9,10,11-octadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5-trideuterio-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine is sourced from PubChem (CID 176870986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).