12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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

C83H67FN2OS — CID 126651779

About 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 126651779) has the molecular formula C83H67FN2OS and a molecular weight of 1159.53 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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: 126651779
• Molecular Formula: C83H67FN2OS
• Molecular Weight: 1159.53 g/mol
• Exact Mass: 1158.50
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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
• SMILES: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cc4-c4ccccc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)c(-c2ccccc2)c1
• InChI: InChI=1S/C83H67FN2OS/c1-52-35-45-69(65(47-52)54-23-12-9-13-24-54)85(61-41-37-56(38-42-61)81(3,4)5)71-50-68-78(79-75(71)63-31-18-20-33-73(63)87-79)77-67(83(68,58-27-16-11-17-28-58)59-29-22-30-60(84)49-59)51-72(80-76(77)64-32-19-21-34-74(64)88-80)86(62-43-39-57(40-44-62)82(6,7)8)70-46-36-53(2)48-66(70)55-25-14-10-15-26-55/h9-51H,1-8H3
• InChIKey: XHNWMYKTECMLBS-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.53
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 126651779) is 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cc4-c4ccccc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)c(-c2ccccc2)c1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 XHNWMYKTECMLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H67FN2OS/c1-52-35-45-69(65(47-52)54-23-12-9-13-24-54)85(61-41-37-56(38-42-61)81(3,4)5)71-50-68-78(79-75(71)63-31-18-20-33-73(63)87-79)77-67(83(68,58-27-16-11-17-28-58)59-29-22-30-60(84)49-59)51-72(80-76(77)64-32-19-21-34-74(64)88-80)86(62-43-39-57(40-44-62)82(6,7)8)70-46-36-53(2)48-66(70)55-25-14-10-15-26-55/h9-51H,1-8H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 1159.53 g/mol, XLogP of 23.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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 126651779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).