45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene

C63H68N4 — CID 140791247

IUPAC45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-n1c2cnc1-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCC2
InChIInChI=1S/C63H68N4/c1-47-42-58(54-23-15-9-16-24-54)43-48(2)62(47)67-59-25-17-8-7-12-19-50-28-36-56(37-29-50)61-41-32-52(44-65-61)21-13-5-3-10-18-49-26-34-55(35-27-49)60-40-33-53(45-64-60)22-14-6-4-11-20-51-30-38-57(39-31-51)63(67)66-46-59/h9,15-16,23-24,26-46H,3-8,10-14,17-22,25H2,1-2H3
InChIKeyYPALCOBUKZNVJL-UHFFFAOYSA-N
MW881.27 g/mol
LogP16.30
Rot. Bonds2

About 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene

45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene (PubChem CID 140791247) has the molecular formula C63H68N4 and a molecular weight of 881.27 g/mol. Its IUPAC name is 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene.

Molecular Properties

Compound Name45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene
PubChem CID140791247
Molecular FormulaC63H68N4
Molecular Weight881.27 g/mol
Exact Mass880.54
IUPAC Name45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-n1c2cnc1-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCC2
InChIInChI=1S/C63H68N4/c1-47-42-58(54-23-15-9-16-24-54)43-48(2)62(47)67-59-25-17-8-7-12-19-50-28-36-56(37-29-50)61-41-32-52(44-65-61)21-13-5-3-10-18-49-26-34-55(35-27-49)60-40-33-53(45-64-60)22-14-6-4-11-20-51-30-38-57(39-31-51)63(67)66-46-59/h9,15-16,23-24,26-46H,3-8,10-14,17-22,25H2,1-2H3
InChIKeyYPALCOBUKZNVJL-UHFFFAOYSA-N
XLogP16.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.27
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene?
The IUPAC name of 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene (CID 140791247) is 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene.
What is the SMILES notation for 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene?
The canonical SMILES for 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene is Cc1cc(-c2ccccc2)cc(C)c1-n1c2cnc1-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCCc1ccc(nc1)-c1ccc(cc1)CCCCCC2.
What is the InChIKey of 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene?
The InChIKey is YPALCOBUKZNVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68N4/c1-47-42-58(54-23-15-9-16-24-54)43-48(2)62(47)67-59-25-17-8-7-12-19-50-28-36-56(37-29-50)61-41-32-52(44-65-61)21-13-5-3-10-18-49-26-34-55(35-27-49)60-40-33-53(45-64-60)22-14-6-4-11-20-51-30-38-57(39-31-51)63(67)66-46-59/h9,15-16,23-24,26-46H,3-8,10-14,17-22,25H2,1-2H3.
What are the key properties of 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene?
45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene has a molecular weight of 881.27 g/mol, XLogP of 16.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 45-(2,6-dimethyl-4-phenylphenyl)-3,17,31,45-tetrazaheptacyclo[38.2.2.22,5.212,15.216,19.226,29.130,33]tripentaconta-1(43),2,4,12,14,16,18,26(47),27,29(46),30,32,40(44),41,48,50,52-heptadecaene is sourced from PubChem (CID 140791247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).