18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine

C58H40F2N2S — CID 89368363

IUPAC18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine
SMILESC=Cc1ccc(N(c2ccc3c4ccc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c4c5ccc(C(C)(F)F)cc5sc4c3c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H40F2N2S/c1-4-37-20-25-42(26-21-37)61(53-18-10-14-39-12-6-8-16-46(39)53)44-29-32-48-49-33-30-45(36-52(49)57-56(51(48)35-44)50-31-24-41(58(3,59)60)34-55(50)63-57)62(43-27-22-38(5-2)23-28-43)54-19-11-15-40-13-7-9-17-47(40)54/h4-36H,1-2H2,3H3
InChIKeyDAACMNHUCYYSQA-UHFFFAOYSA-N
MW835.04 g/mol
LogP18.00
Rot. Bonds9

About 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine

18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine (PubChem CID 89368363) has the molecular formula C58H40F2N2S and a molecular weight of 835.04 g/mol. Its IUPAC name is 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine.

Molecular Properties

Compound Name18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine
PubChem CID89368363
Molecular FormulaC58H40F2N2S
Molecular Weight835.04 g/mol
Exact Mass834.29
IUPAC Name18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine
SMILESC=Cc1ccc(N(c2ccc3c4ccc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c4c5ccc(C(C)(F)F)cc5sc4c3c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H40F2N2S/c1-4-37-20-25-42(26-21-37)61(53-18-10-14-39-12-6-8-16-46(39)53)44-29-32-48-49-33-30-45(36-52(49)57-56(51(48)35-44)50-31-24-41(58(3,59)60)34-55(50)63-57)62(43-27-22-38(5-2)23-28-43)54-19-11-15-40-13-7-9-17-47(40)54/h4-36H,1-2H2,3H3
InChIKeyDAACMNHUCYYSQA-UHFFFAOYSA-N
XLogP18.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine with MolForge

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Related Compounds

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7-N-(4-fluorophenyl)-7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenylfluorene-2,7-diamine
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3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
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N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzothiophen-3-amine
CID 23593248
N,8-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]dibenzothiophen-2-amine
CID 23593254
N,8-dimethyl-N-[4-(trifluoromethyl)phenyl]dibenzothiophen-2-amine
CID 23593256
7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
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3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
CID 23593336
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CID 23593364

Frequently Asked Questions

What is the IUPAC name of 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
The IUPAC name of 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine (CID 89368363) is 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine.
What is the SMILES notation for 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
The canonical SMILES for 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine is C=Cc1ccc(N(c2ccc3c4ccc(N(c5ccc(C=C)cc5)c5cccc6ccccc56)cc4c4c5ccc(C(C)(F)F)cc5sc4c3c2)c2cccc3ccccc23)cc1.
What is the InChIKey of 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
The InChIKey is DAACMNHUCYYSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40F2N2S/c1-4-37-20-25-42(26-21-37)61(53-18-10-14-39-12-6-8-16-46(39)53)44-29-32-48-49-33-30-45(36-52(49)57-56(51(48)35-44)50-31-24-41(58(3,59)60)34-55(50)63-57)62(43-27-22-38(5-2)23-28-43)54-19-11-15-40-13-7-9-17-47(40)54/h4-36H,1-2H2,3H3.
What are the key properties of 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine?
18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine has a molecular weight of 835.04 g/mol, XLogP of 18.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(1,1-difluoroethyl)-4-N,11-N-bis(4-ethenylphenyl)-4-N,11-N-dinaphthalen-1-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15(20),16,18-decaene-4,11-diamine is sourced from PubChem (CID 89368363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).