12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C83H76N2O2S — CID 163806295

IUPAC12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(Sc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1
InChIInChI=1S/C83H76N2O2S/c1-79(2,3)53-31-33-57(34-32-53)83(58-41-49-64(50-42-58)88-63-47-39-56(40-48-63)82(10,11)12)67-52-70(85(60-25-17-14-18-26-60)62-45-37-55(38-46-62)81(7,8)9)77-74(66-28-20-22-30-72(66)86-77)75(67)76-68(83)51-69(73-65-27-19-21-29-71(65)87-78(73)76)84(59-23-15-13-16-24-59)61-43-35-54(36-44-61)80(4,5)6/h13-52H,1-12H3
InChIKeyUDNOVHOWPYHLDA-UHFFFAOYSA-N
MW1165.60 g/mol
LogP24.13
Rot. Bonds10

About 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163806295) has the molecular formula C83H76N2O2S and a molecular weight of 1165.60 g/mol. Its IUPAC name is 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

Compound Name12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
PubChem CID163806295
Molecular FormulaC83H76N2O2S
Molecular Weight1165.60 g/mol
Exact Mass1164.56
IUPAC Name12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(Sc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1
InChIInChI=1S/C83H76N2O2S/c1-79(2,3)53-31-33-57(34-32-53)83(58-41-49-64(50-42-58)88-63-47-39-56(40-48-63)82(10,11)12)67-52-70(85(60-25-17-14-18-26-60)62-45-37-55(38-46-62)81(7,8)9)77-74(66-28-20-22-30-72(66)86-77)75(67)76-68(83)51-69(73-65-27-19-21-29-71(65)87-78(73)76)84(59-23-15-13-16-24-59)61-43-35-54(36-44-61)80(4,5)6/h13-52H,1-12H3
InChIKeyUDNOVHOWPYHLDA-UHFFFAOYSA-N
XLogP24.13
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.60
LogP ≤ 524.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine with MolForge

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Related Compounds

15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163558695
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-15-(4-trimethylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[4-(4-trimethylsilyl-N-(4-trimethylsilylphenyl)anilino)phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163446461
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-diphenyl-15-(4-triphenylsilylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163807289
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163583264
15-(4-tert-butylphenyl)-15-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-12-N,12-N,18-N,18-N-tetraphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163963037
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N-bis(4-tert-butylphenyl)-15-(4-cyclopentylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163807288
12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-4,26-dioxaheptacyclo[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 163820782
12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
CID 162712140
15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-1-yl-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 163605294
7-[4-[bis(4-tert-butylphenyl)-methylsilyl]phenyl]-5-N,9-N,7-tris(4-tert-butylphenyl)-5-N,9-N-diphenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 163567021
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-1-yl-4,26-dioxaheptacyclo[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 163462608
14-(8-tert-butyldibenzofuran-2-yl)-11-N,17-N,14-tris(4-tert-butylphenyl)-11-N,17-N-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 163491808

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The IUPAC name of 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163806295) is 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.
What is the SMILES notation for 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The canonical SMILES for 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(Sc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3oc5ccccc5c43)cc2)cc1.
What is the InChIKey of 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The InChIKey is UDNOVHOWPYHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H76N2O2S/c1-79(2,3)53-31-33-57(34-32-53)83(58-41-49-64(50-42-58)88-63-47-39-56(40-48-63)82(10,11)12)67-52-70(85(60-25-17-14-18-26-60)62-45-37-55(38-46-62)81(7,8)9)77-74(66-28-20-22-30-72(66)86-77)75(67)76-68(83)51-69(73-65-27-19-21-29-71(65)87-78(73)76)84(59-23-15-13-16-24-59)61-43-35-54(36-44-61)80(4,5)6/h13-52H,1-12H3.
What are the key properties of 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1165.60 g/mol, XLogP of 24.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,18-N,15-tris(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163806295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).