12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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

C69H56FN3OS — CID 129130057

About 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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 129130057) has the molecular formula C69H56FN3OS and a molecular weight of 994.29 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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: 129130057
• Molecular Formula: C69H56FN3OS
• Molecular Weight: 994.29 g/mol
• Exact Mass: 993.41
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)nc1
• InChI: InChI=1S/C69H56FN3OS/c1-43-29-38-60(71-42-43)73(51-36-32-45(33-37-51)68(5,6)7)57-41-55-64(66-62(57)53-26-15-17-28-59(53)75-66)63-54(69(55,46-19-10-8-11-20-46)47-21-18-22-48(70)39-47)40-56(61-52-25-14-16-27-58(52)74-65(61)63)72(49-23-12-9-13-24-49)50-34-30-44(31-35-50)67(2,3)4/h8-42H,1-7H3
• InChIKey: KFCKUXZOPCJCLG-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 32.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.29
LogP ≤ 5	19.69
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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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 129130057) is 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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 Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)nc1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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 KFCKUXZOPCJCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H56FN3OS/c1-43-29-38-60(71-42-43)73(51-36-32-45(33-37-51)68(5,6)7)57-41-55-64(66-62(57)53-26-15-17-28-59(53)75-66)63-54(69(55,46-19-10-8-11-20-46)47-21-18-22-48(70)39-47)40-56(61-52-25-14-16-27-58(52)74-65(61)63)72(49-23-12-9-13-24-49)50-34-30-44(31-35-50)67(2,3)4/h8-42H,1-7H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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 994.29 g/mol, XLogP of 19.69, 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)-18-N-(5-methyl-2-pyridinyl)-12-N,15-diphenyl-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 129130057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).