12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C68H54FN3OS — CID 156556291

About 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 156556291) has the molecular formula C68H54FN3OS and a molecular weight of 980.27 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 156556291
• Molecular Formula: C68H54FN3OS
• Molecular Weight: 980.27 g/mol
• Exact Mass: 979.40
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccccn4)c4c2sc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C68H54FN3OS/c1-66(2,3)43-31-35-49(36-32-43)71(48-24-11-8-12-25-48)55-41-53-62(64-60(55)51-26-13-15-28-57(51)73-64)63-54(68(53,45-20-9-7-10-21-45)46-22-19-23-47(69)40-46)42-56(61-52-27-14-16-29-58(52)74-65(61)63)72(59-30-17-18-39-70-59)50-37-33-44(34-38-50)67(4,5)6/h7-42H,1-6H3
• InChIKey: BSVQNBATDMRXRJ-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 32.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.27
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 156556291) is 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccccn4)c4c2sc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is BSVQNBATDMRXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54FN3OS/c1-66(2,3)43-31-35-49(36-32-43)71(48-24-11-8-12-25-48)55-41-53-62(64-60(55)51-26-13-15-28-57(51)73-64)63-54(68(53,45-20-9-7-10-21-45)46-22-19-23-47(69)40-46)42-56(61-52-27-14-16-29-58(52)74-65(61)63)72(59-30-17-18-39-70-59)50-37-33-44(34-38-50)67(4,5)6/h7-42H,1-6H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 980.27 g/mol, XLogP of 19.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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,15-diphenyl-18-N-pyridin-2-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 156556291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).