6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene

C66H84N12 — CID 11159030

IUPAC6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene
SMILESc1cc2c3cc4cccc(c4cc3c1)NCCCNCCNCCCNc1cccc3cc4c(cccc4cc13)NCCCNCCNCCCNc1cccc3cc4c(cccc4cc13)NCCCNCCNCCCN2
InChIInChI=1S/C66H84N12/c1-13-49-43-56-50-14-2-20-62(56)74-32-8-26-68-39-40-70-28-10-34-76-64-22-5-17-53-48-60-54(47-59(53)64)18-6-24-66(60)78-36-12-30-72-42-41-71-29-11-35-77-65-23-4-16-52-45-57-51(46-58(52)65)15-3-21-63(57)75-33-9-27-69-38-37-67-25-7-31-73-61(19-1)55(49)44-50/h1-6,13-24,43-48,67-78H,7-12,25-42H2
InChIKeyPARUWPSKGVRRBU-UHFFFAOYSA-N
MW1045.48 g/mol
LogP11.37
Rot. Bonds

About 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene

6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene (PubChem CID 11159030) has the molecular formula C66H84N12 and a molecular weight of 1045.48 g/mol. Its IUPAC name is 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene.

Molecular Properties

Compound Name6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene
PubChem CID11159030
Molecular FormulaC66H84N12
Molecular Weight1045.48 g/mol
Exact Mass1044.69
IUPAC Name6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene
SMILESc1cc2c3cc4cccc(c4cc3c1)NCCCNCCNCCCNc1cccc3cc4c(cccc4cc13)NCCCNCCNCCCNc1cccc3cc4c(cccc4cc13)NCCCNCCNCCCN2
InChIInChI=1S/C66H84N12/c1-13-49-43-56-50-14-2-20-62(56)74-32-8-26-68-39-40-70-28-10-34-76-64-22-5-17-53-48-60-54(47-59(53)64)18-6-24-66(60)78-36-12-30-72-42-41-71-29-11-35-77-65-23-4-16-52-45-57-51(46-58(52)65)15-3-21-63(57)75-33-9-27-69-38-37-67-25-7-31-73-61(19-1)55(49)44-50/h1-6,13-24,43-48,67-78H,7-12,25-42H2
InChIKeyPARUWPSKGVRRBU-UHFFFAOYSA-N
XLogP11.37
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.48
LogP ≤ 511.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene with MolForge

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Related Compounds

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CID 11371481
6,10,14,18,31,35,39,43,56,60,64,68-dodecazadecacyclo[67.6.2.223,26.248,51.05,75.019,24.044,49.073,77.030,80.055,78]henoctaconta-1(76),2,4,19,21,23(81),24,26(80),27,29,44,46,48,50,52,54,69,71,73(77),74,78-henicosaene
CID 11205486
2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
CID 101443367
9,12,32,35-tetraoxa-6,15,29,38-tetrazaheptacyclo[41.3.1.120,24.05,46.016,21.023,28.039,44]octatetraconta-1(47),2,4,16,18,20(48),21,23,25,27,39,41,43,45-tetradecaene
CID 15514788
2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
CID 101443368
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
3,7,10,13,17-pentazabicyclo[17.3.1]tricosa-1(23),19,21-triene
CID 165352114
3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
11,16-diazapentacyclo[15.6.2.23,10.04,9.018,23]heptacosa-1(24),3(27),4,6,8,10(26),17(25),18,20,22-decaene
CID 101157352
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771

Frequently Asked Questions

What is the IUPAC name of 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene?
The IUPAC name of 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene (CID 11159030) is 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene.
What is the SMILES notation for 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene?
The canonical SMILES for 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene is c1cc2c3cc4cccc(c4cc3c1)NCCCNCCNCCCNc1cccc3cc4c(cccc4cc13)NCCCNCCNCCCNc1cccc3cc4c(cccc4cc13)NCCCNCCNCCCN2.
What is the InChIKey of 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene?
The InChIKey is PARUWPSKGVRRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84N12/c1-13-49-43-56-50-14-2-20-62(56)74-32-8-26-68-39-40-70-28-10-34-76-64-22-5-17-53-48-60-54(47-59(53)64)18-6-24-66(60)78-36-12-30-72-42-41-71-29-11-35-77-65-23-4-16-52-45-57-51(46-58(52)65)15-3-21-63(57)75-33-9-27-69-38-37-67-25-7-31-73-61(19-1)55(49)44-50/h1-6,13-24,43-48,67-78H,7-12,25-42H2.
What are the key properties of 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene?
6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene has a molecular weight of 1045.48 g/mol, XLogP of 11.37, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene is sourced from PubChem (CID 11159030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).