15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C89H80FN3O2 — CID 163654999

IUPAC15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(F)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1
InChIInChI=1S/C89H80FN3O2/c1-85(2,3)57-33-45-66(46-34-57)91(67-47-35-58(36-48-67)86(4,5)6)68-53-41-62(42-54-68)89(61-31-43-63(90)44-32-61)73-56-76(93(65-25-17-14-18-26-65)70-51-39-60(40-52-70)88(10,11)12)83-80(72-28-20-22-30-78(72)94-83)81(73)82-74(89)55-75(79-71-27-19-21-29-77(71)95-84(79)82)92(64-23-15-13-16-24-64)69-49-37-59(38-50-69)87(7,8)9/h13-56H,1-12H3
InChIKeyCDXRTKNWOQPXHL-UHFFFAOYSA-N
MW1242.64 g/mol
LogP25.59
Rot. Bonds11

About 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163654999) has the molecular formula C89H80FN3O2 and a molecular weight of 1242.64 g/mol. Its IUPAC name is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

Compound Name15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
PubChem CID163654999
Molecular FormulaC89H80FN3O2
Molecular Weight1242.64 g/mol
Exact Mass1241.62
IUPAC Name15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(F)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1
InChIInChI=1S/C89H80FN3O2/c1-85(2,3)57-33-45-66(46-34-57)91(67-47-35-58(36-48-67)86(4,5)6)68-53-41-62(42-54-68)89(61-31-43-63(90)44-32-61)73-56-76(93(65-25-17-14-18-26-65)70-51-39-60(40-52-70)88(10,11)12)83-80(72-28-20-22-30-78(72)94-83)81(73)82-74(89)55-75(79-71-27-19-21-29-77(71)95-84(79)82)92(64-23-15-13-16-24-64)69-49-37-59(38-50-69)87(7,8)9/h13-56H,1-12H3
InChIKeyCDXRTKNWOQPXHL-UHFFFAOYSA-N
XLogP25.59
TPSA36.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.64
LogP ≤ 525.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163654999) is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.
What is the SMILES notation for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The canonical SMILES for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(F)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1.
What is the InChIKey of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The InChIKey is CDXRTKNWOQPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H80FN3O2/c1-85(2,3)57-33-45-66(46-34-57)91(67-47-35-58(36-48-67)86(4,5)6)68-53-41-62(42-54-68)89(61-31-43-63(90)44-32-61)73-56-76(93(65-25-17-14-18-26-65)70-51-39-60(40-52-70)88(10,11)12)83-80(72-28-20-22-30-78(72)94-83)81(73)82-74(89)55-75(79-71-27-19-21-29-77(71)95-84(79)82)92(64-23-15-13-16-24-64)69-49-37-59(38-50-69)87(7,8)9/h13-56H,1-12H3.
What are the key properties of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1242.64 g/mol, XLogP of 25.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-fluorophenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163654999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).