5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C81H54F2N2 — CID 88594443

IUPAC5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C81H54F2N2/c82-75-51-59(55-27-9-1-10-28-55)49-71(57-31-13-3-14-32-57)79(75)84(63-39-21-7-22-40-63)65-45-47-69-73(53-65)67-43-25-26-44-68(67)77-70-48-46-66(54-74(70)81(78(69)77,61-35-17-5-18-36-61)62-37-19-6-20-38-62)85(64-41-23-8-24-42-64)80-72(58-33-15-4-16-34-58)50-60(52-76(80)83)56-29-11-2-12-30-56/h1-54H/i1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D
InChIKeyHDSCNVGETNASOQ-NXHBQRKJSA-N
MW1123.52 g/mol
LogP22.24
Rot. Bonds12

About 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 88594443) has the molecular formula C81H54F2N2 and a molecular weight of 1123.52 g/mol. Its IUPAC name is 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID88594443
Molecular FormulaC81H54F2N2
Molecular Weight1123.52 g/mol
Exact Mass1122.61
IUPAC Name5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C81H54F2N2/c82-75-51-59(55-27-9-1-10-28-55)49-71(57-31-13-3-14-32-57)79(75)84(63-39-21-7-22-40-63)65-45-47-69-73(53-65)67-43-25-26-44-68(67)77-70-48-46-66(54-74(70)81(78(69)77,61-35-17-5-18-36-61)62-37-19-6-20-38-62)85(64-41-23-8-24-42-64)80-72(58-33-15-4-16-34-58)50-60(52-76(80)83)56-29-11-2-12-30-56/h1-54H/i1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D
InChIKeyHDSCNVGETNASOQ-NXHBQRKJSA-N
XLogP22.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.52
LogP ≤ 522.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

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Related Compounds

5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 160911995
5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594439
5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594496
5-N,18-N-bis(4-methylphenyl)-5-N,18-N,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594459
5-N,9-N-di(dibenzofuran-4-yl)-5-N,9-N-bis(2-fluoro-4,6-diphenylphenyl)-7,7-diphenylbenzo[c]fluorene-5,9-diamine
CID 90139883
N-phenyl-N-(6,11,11-triphenylbenzo[a]fluoren-5-yl)-9,9'-spirobi[fluorene]-2-amine
CID 169280693
1-N,5-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,5-N-dinaphthalen-2-ylpyrene-1,5-diamine
CID 59357780
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
9,10-dinaphthalen-2-ylanthracene;5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;9-phenyl-10-(4-phenylphenyl)anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 160791798
5-N,20-N-bis(4-fluorophenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121430962
5-N,18-N-bis(4-tert-butylphenyl)-21,21-diphenyl-5-N,18-N-bis(4-trimethylsilylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594445
10-phenyl-N-(3-phenylphenyl)-N-(7,9,9-triphenylfluoren-2-yl)phenanthren-9-amine
CID 155304163

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 88594443) is 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is [2H]c1c([2H])c([2H])c(-c2cc(F)c(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4c4ccccc4c4cc(N(c5c(F)cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is HDSCNVGETNASOQ-NXHBQRKJSA-N. The full InChI is InChI=1S/C81H54F2N2/c82-75-51-59(55-27-9-1-10-28-55)49-71(57-31-13-3-14-32-57)79(75)84(63-39-21-7-22-40-63)65-45-47-69-73(53-65)67-43-25-26-44-68(67)77-70-48-46-66(54-74(70)81(78(69)77,61-35-17-5-18-36-61)62-37-19-6-20-38-62)85(64-41-23-8-24-42-64)80-72(58-33-15-4-16-34-58)50-60(52-76(80)83)56-29-11-2-12-30-56/h1-54H/i1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,27D,28D,29D,30D,31D,32D,33D,34D,39D,40D,41D,42D.
What are the key properties of 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 1123.52 g/mol, XLogP of 22.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-bis[2-fluoro-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-21,21-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 88594443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).