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

C70H52N2O — CID 166900756

IUPAC5-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
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc-4c35)cc21
InChIInChI=1S/C70H52N2O/c1-69(2)61-24-13-11-20-54(61)56-37-34-51(42-63(56)69)71(49-30-26-47(27-31-49)45-16-7-5-8-17-45)53-36-39-58-59-22-15-23-60-65(40-41-66(68(59)60)73-67(58)44-53)72(50-32-28-48(29-33-50)46-18-9-6-10-19-46)52-35-38-57-55-21-12-14-25-62(55)70(3,4)64(57)43-52/h5-44H,1-4H3
InChIKeyQJEIFCMSNKMCMH-UHFFFAOYSA-N
MW937.20 g/mol
LogP19.50
Rot. Bonds8

About 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

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 (PubChem CID 166900756) has the molecular formula C70H52N2O and a molecular weight of 937.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166900756
Molecular FormulaC70H52N2O
Molecular Weight937.20 g/mol
Exact Mass936.41
IUPAC Name5-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
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc-4c35)cc21
InChIInChI=1S/C70H52N2O/c1-69(2)61-24-13-11-20-54(61)56-37-34-51(42-63(56)69)71(49-30-26-47(27-31-49)45-16-7-5-8-17-45)53-36-39-58-59-22-15-23-60-65(40-41-66(68(59)60)73-67(58)44-53)72(50-32-28-48(29-33-50)46-18-9-6-10-19-46)52-35-38-57-55-21-12-14-25-62(55)70(3,4)64(57)43-52/h5-44H,1-4H3
InChIKeyQJEIFCMSNKMCMH-UHFFFAOYSA-N
XLogP19.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.20
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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)-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
12-N,12-N-bis(9,9-dimethylfluoren-2-yl)-3-N,3-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
CID 168855721
10-N-(9,9-dimethylfluoren-2-yl)-5-N,5-N-diphenyl-10-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-5,10-diamine
CID 168855779
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
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
16-N-(9,9-dimethylfluoren-2-yl)-16-N-phenanthren-2-yl-5-N,5-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine
CID 118030248
9,9-dimethyl-N-[4-[4-(18-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-10-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 176597787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)Oc3ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cccc-4c35)cc21.
What is the InChIKey of 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?
The InChIKey is QJEIFCMSNKMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N2O/c1-69(2)61-24-13-11-20-54(61)56-37-34-51(42-63(56)69)71(49-30-26-47(27-31-49)45-16-7-5-8-17-45)53-36-39-58-59-22-15-23-60-65(40-41-66(68(59)60)73-67(58)44-53)72(50-32-28-48(29-33-50)46-18-9-6-10-19-46)52-35-38-57-55-21-12-14-25-62(55)70(3,4)64(57)43-52/h5-44H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 937.20 g/mol, XLogP of 19.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166900756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).