18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 139355017

IUPAC18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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
SMILESCC(C)(C)C1=CC=C(N(c2ccccc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)CC1
InChIInChI=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/h7-35,37-39,41-43H,36,40H2,1-6H3
InChIKeyBKRUKRYBBVXNTB-UHFFFAOYSA-N
MW981.29 g/mol
LogP20.01
Rot. Bonds8

About 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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

18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 139355017) has the molecular formula C69H57FN2OS and a molecular weight of 981.29 g/mol. Its IUPAC name is 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 Name18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 CID139355017
Molecular FormulaC69H57FN2OS
Molecular Weight981.29 g/mol
Exact Mass980.42
IUPAC Name18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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
SMILESCC(C)(C)C1=CC=C(N(c2ccccc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)CC1
InChIInChI=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/h7-35,37-39,41-43H,36,40H2,1-6H3
InChIKeyBKRUKRYBBVXNTB-UHFFFAOYSA-N
XLogP20.01
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.29
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 139355017) is 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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)C1=CC=C(N(c2ccccc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2cccc(F)c2)CC1.
What is the InChIKey of 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 BKRUKRYBBVXNTB-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/h7-35,37-39,41-43H,36,40H2,1-6H3.
What are the key properties of 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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?
18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 20.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-12-N-(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N,15-triphenyl-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 139355017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).