27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene

C38H54N6 — CID 58112248

IUPAC27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene
SMILESC=C1NCc2ccc(cc2)CNCCN2CCCCc3ccc(cc3)CCCCN1CCNCc1ccc(cc1)CNCC2
InChIInChI=1S/C38H54N6/c1-32-42-31-38-18-16-37(17-19-38)29-40-21-26-43-23-4-2-6-33-8-10-34(11-9-33)7-3-5-24-44(32)27-22-41-30-36-14-12-35(13-15-36)28-39-20-25-43/h8-19,39-42H,1-7,20-31H2
InChIKeyYIPBNJOLQFWFAZ-UHFFFAOYSA-N
MW594.89 g/mol
LogP5.19
Rot. Bonds

About 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene

27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene (PubChem CID 58112248) has the molecular formula C38H54N6 and a molecular weight of 594.89 g/mol. Its IUPAC name is 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene.

Molecular Properties

Compound Name27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene
PubChem CID58112248
Molecular FormulaC38H54N6
Molecular Weight594.89 g/mol
Exact Mass594.44
IUPAC Name27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene
SMILESC=C1NCc2ccc(cc2)CNCCN2CCCCc3ccc(cc3)CCCCN1CCNCc1ccc(cc1)CNCC2
InChIInChI=1S/C38H54N6/c1-32-42-31-38-18-16-37(17-19-38)29-40-21-26-43-23-4-2-6-33-8-10-34(11-9-33)7-3-5-24-44(32)27-22-41-30-36-14-12-35(13-15-36)28-39-20-25-43/h8-19,39-42H,1-7,20-31H2
InChIKeyYIPBNJOLQFWFAZ-UHFFFAOYSA-N
XLogP5.19
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene with MolForge

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Related Compounds

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CID 102503341
4,22,28,46,51,68-hexaoxa-10,13,16,34,37,40,57,74-octaza-1,25-diazonianonacyclo[35.11.11.1113,25.25,8.218,21.229,32.242,45.252,55.269,72]dooctaconta-5,7,18,20,29(65),30,32(64),42(63),43,45(62),52,54,60,69(82),70,72(81),77,79-octadecaene
CID 4867773
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CID 10446177
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene
CID 10697879
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
1-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine
CID 163230421
carbonic acid;bis(copper(1+));1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
CID 6394272
1,4,8,11-tetrazabicyclo[9.5.2]octadecane
CID 6396556
1,5,7,11,15,17,21,24,29-nonazatetracyclo[19.5.5.23,6.216,19]pentatriaconta-3,5,16,18,32,34-hexaene
CID 102314844
5,8,16,19,27,38,49,54,57-nonazaheptacyclo[21.21.6.612,34.13,43.110,14.121,25.132,36]hexaconta-1,3(51),10,12,14(60),21,23,25(59),32(52),33,35,43-dodecaene
CID 158578593
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CID 50998845

Frequently Asked Questions

What is the IUPAC name of 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene?
The IUPAC name of 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene (CID 58112248) is 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene.
What is the SMILES notation for 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene?
The canonical SMILES for 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene is C=C1NCc2ccc(cc2)CNCCN2CCCCc3ccc(cc3)CCCCN1CCNCc1ccc(cc1)CNCC2.
What is the InChIKey of 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene?
The InChIKey is YIPBNJOLQFWFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6/c1-32-42-31-38-18-16-37(17-19-38)29-40-21-26-43-23-4-2-6-33-8-10-34(11-9-33)7-3-5-24-44(32)27-22-41-30-36-14-12-35(13-15-36)28-39-20-25-43/h8-19,39-42H,1-7,20-31H2.
What are the key properties of 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene?
27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene has a molecular weight of 594.89 g/mol, XLogP of 5.19, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene is sourced from PubChem (CID 58112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).