12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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

C77H70F2N2O2 — CID 121477134

IUPAC12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C77H70F2N2O2/c1-73(2,3)47-25-37-55(38-26-47)80(56-39-27-48(28-40-56)74(4,5)6)63-45-62-70(72-67(63)59-17-13-15-19-65(59)83-72)69-61(77(62,51-21-33-53(78)34-22-51)52-23-35-54(79)36-24-52)46-64(71-68(69)60-18-14-16-20-66(60)82-71)81(57-41-29-49(30-42-57)75(7,8)9)58-43-31-50(32-44-58)76(10,11)12/h13-46H,1-12H3
InChIKeyRPGPOIJTCJPYQW-UHFFFAOYSA-N
MW1093.41 g/mol
LogP22.26
Rot. Bonds8

About 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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

12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 121477134) has the molecular formula C77H70F2N2O2 and a molecular weight of 1093.41 g/mol. Its IUPAC name is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 Name12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 CID121477134
Molecular FormulaC77H70F2N2O2
Molecular Weight1093.41 g/mol
Exact Mass1092.54
IUPAC Name12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C77H70F2N2O2/c1-73(2,3)47-25-37-55(38-26-47)80(56-39-27-48(28-40-56)74(4,5)6)63-45-62-70(72-67(63)59-17-13-15-19-65(59)83-72)69-61(77(62,51-21-33-53(78)34-22-51)52-23-35-54(79)36-24-52)46-64(71-68(69)60-18-14-16-20-66(60)82-71)81(57-41-29-49(30-42-57)75(7,8)9)58-43-31-50(32-44-58)76(10,11)12/h13-46H,1-12H3
InChIKeyRPGPOIJTCJPYQW-UHFFFAOYSA-N
XLogP22.26
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.41
LogP ≤ 522.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 121477134) is 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 RPGPOIJTCJPYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H70F2N2O2/c1-73(2,3)47-25-37-55(38-26-47)80(56-39-27-48(28-40-56)74(4,5)6)63-45-62-70(72-67(63)59-17-13-15-19-65(59)83-72)69-61(77(62,51-21-33-53(78)34-22-51)52-23-35-54(79)36-24-52)46-64(71-68(69)60-18-14-16-20-66(60)82-71)81(57-41-29-49(30-42-57)75(7,8)9)58-43-31-50(32-44-58)76(10,11)12/h13-46H,1-12H3.
What are the key properties of 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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?
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 1093.41 g/mol, XLogP of 22.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-bis(4-fluorophenyl)-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 121477134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).