12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine

C55H40N2O — CID 168855781

IUPAC12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3cc(N(c5ccccc5)c5ccccc5)ccc3O4)ccc21
InChIInChI=1S/C55H40N2O/c1-55(2)49-24-13-12-21-44(49)47-35-43(29-31-50(47)55)57(41-27-25-38(26-28-41)37-15-6-3-7-16-37)51-32-34-53-54-45(22-14-23-46(51)54)48-36-42(30-33-52(48)58-53)56(39-17-8-4-9-18-39)40-19-10-5-11-20-40/h3-36H,1-2H3
InChIKeyWJVHXXJQABSNNX-UHFFFAOYSA-N
MW744.94 g/mol
LogP15.53
Rot. Bonds7

About 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine

12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine (PubChem CID 168855781) has the molecular formula C55H40N2O and a molecular weight of 744.94 g/mol. Its IUPAC name is 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine.

Molecular Properties

Compound Name12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
PubChem CID168855781
Molecular FormulaC55H40N2O
Molecular Weight744.94 g/mol
Exact Mass744.31
IUPAC Name12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3cc(N(c5ccccc5)c5ccccc5)ccc3O4)ccc21
InChIInChI=1S/C55H40N2O/c1-55(2)49-24-13-12-21-44(49)47-35-43(29-31-50(47)55)57(41-27-25-38(26-28-41)37-15-6-3-7-16-37)51-32-34-53-54-45(22-14-23-46(51)54)48-36-42(30-33-52(48)58-53)56(39-17-8-4-9-18-39)40-19-10-5-11-20-40/h3-36H,1-2H3
InChIKeyWJVHXXJQABSNNX-UHFFFAOYSA-N
XLogP15.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine with MolForge

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Related Compounds

12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
CID 168855950
12-N-(9,9-dimethylfluoren-3-yl)-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
CID 168855502
12-N-(9,9-dimethylfluoren-2-yl)-5-N,5-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 168855534
5-N,12-N-bis(9,9-dimethylfluoren-2-yl)-5-N,12-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 166900756
4-N,4-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
CID 168855914
N,N-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 168855726
9,9-dimethyl-N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 122493264
9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 121285785
5-N,5-N-diphenyl-12-N,12-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5,12-diamine
CID 168855809
N-(4-fluorophenyl)-9,9-dimethyl-N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]fluoren-3-amine
CID 122493263
4-N-(9,9-dimethylfluoren-2-yl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine
CID 168855904
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475

Frequently Asked Questions

What is the IUPAC name of 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?
The IUPAC name of 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine (CID 168855781) is 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine.
What is the SMILES notation for 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?
The canonical SMILES for 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5c(cccc35)-c3cc(N(c5ccccc5)c5ccccc5)ccc3O4)ccc21.
What is the InChIKey of 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?
The InChIKey is WJVHXXJQABSNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2O/c1-55(2)49-24-13-12-21-44(49)47-35-43(29-31-50(47)55)57(41-27-25-38(26-28-41)37-15-6-3-7-16-37)51-32-34-53-54-45(22-14-23-46(51)54)48-36-42(30-33-52(48)58-53)56(39-17-8-4-9-18-39)40-19-10-5-11-20-40/h3-36H,1-2H3.
What are the key properties of 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine?
12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine has a molecular weight of 744.94 g/mol, XLogP of 15.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-(9,9-dimethylfluoren-3-yl)-4-N,4-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine is sourced from PubChem (CID 168855781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).