12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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

C69H57FN2OS — CID 134172978

About 12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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 134172978) has the molecular formula C69H57FN2OS and a molecular weight of 981.29 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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: 134172978
• Molecular Formula: C69H57FN2OS
• Molecular Weight: 981.29 g/mol
• Exact Mass: 980.42
• IUPAC Name: 12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)C4C=CC=CC4)c4c2sc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C69H57FN2OS/c1-67(2,3)44-33-37-51(38-34-44)71(49-25-12-8-13-26-49)57-42-55-63(65-61(57)53-29-16-18-31-59(53)73-65)64-56(69(55,46-21-10-7-11-22-46)47-23-20-24-48(70)41-47)43-58(62-54-30-17-19-32-60(54)74-66(62)64)72(50-27-14-9-15-28-50)52-39-35-45(36-40-52)68(4,5)6/h7-27,29-43,50H,28H2,1-6H3
• InChIKey: BQPJBTKLAVORCG-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.29
LogP ≤ 5	19.54
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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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 134172978) is 12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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 CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)C4C=CC=CC4)c4c2sc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)cc1.

What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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 BQPJBTKLAVORCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57FN2OS/c1-67(2,3)44-33-37-51(38-34-44)71(49-25-12-8-13-26-49)57-42-55-63(65-61(57)53-29-16-18-31-59(53)73-65)64-56(69(55,46-21-10-7-11-22-46)47-23-20-24-48(70)41-47)43-58(62-54-30-17-19-32-60(54)74-66(62)64)72(50-27-14-9-15-28-50)52-39-35-45(36-40-52)68(4,5)6/h7-27,29-43,50H,28H2,1-6H3.

What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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 981.29 g/mol, XLogP of 19.54, 8 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)-18-N-cyclohexa-2,4-dien-1-yl-15-(3-fluorophenyl)-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 134172978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).