25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine

C69H54N2S2 — CID 121431338

IUPAC25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
SMILESCC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)ccc23)-c2c1c1ccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc1c1ccccc21
InChIInChI=1S/C69H54N2S2/c1-67(2,3)69(68(4,5)6)65-50-35-30-46(70(44-19-9-7-10-20-44)48-32-37-62-58(41-48)52-24-15-17-27-60(52)72-62)39-43(50)29-34-56(65)64-54-26-14-13-23-51(54)57-40-47(31-36-55(57)66(64)69)71(45-21-11-8-12-22-45)49-33-38-63-59(42-49)53-25-16-18-28-61(53)73-63/h7-42H,1-6H3
InChIKeyKECLQKPFVWMHCK-UHFFFAOYSA-N
MW975.34 g/mol
LogP21.18
Rot. Bonds6

About 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine

25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine (PubChem CID 121431338) has the molecular formula C69H54N2S2 and a molecular weight of 975.34 g/mol. Its IUPAC name is 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine.

Molecular Properties

Compound Name25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
PubChem CID121431338
Molecular FormulaC69H54N2S2
Molecular Weight975.34 g/mol
Exact Mass974.37
IUPAC Name25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
SMILESCC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)ccc23)-c2c1c1ccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc1c1ccccc21
InChIInChI=1S/C69H54N2S2/c1-67(2,3)69(68(4,5)6)65-50-35-30-46(70(44-19-9-7-10-20-44)48-32-37-62-58(41-48)52-24-15-17-27-60(52)72-62)39-43(50)29-34-56(65)64-54-26-14-13-23-51(54)57-40-47(31-36-55(57)66(64)69)71(45-21-11-8-12-22-45)49-33-38-63-59(42-49)53-25-16-18-28-61(53)73-63/h7-42H,1-6H3
InChIKeyKECLQKPFVWMHCK-UHFFFAOYSA-N
XLogP21.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.34
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine with MolForge

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Related Compounds

25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121431022
25,25-ditert-butyl-5-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431347
5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431201
5-N,5-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431204
25,25-dimethyl-20-N-(3-methylphenyl)-5-N,5-N,20-N-triphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121432675
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile
CID 121432594
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
5-N',20-N'-bis(4-methylphenyl)-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
CID 137494022
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
25,25-ditert-butyl-5-N,20-N-di(dibenzofuran-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121431018

Frequently Asked Questions

What is the IUPAC name of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
The IUPAC name of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine (CID 121431338) is 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine.
What is the SMILES notation for 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
The canonical SMILES for 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine is CC(C)(C)C1(C(C)(C)C)c2c(ccc3cc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)ccc23)-c2c1c1ccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)cc1c1ccccc21.
What is the InChIKey of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
The InChIKey is KECLQKPFVWMHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N2S2/c1-67(2,3)69(68(4,5)6)65-50-35-30-46(70(44-19-9-7-10-20-44)48-32-37-62-58(41-48)52-24-15-17-27-60(52)72-62)39-43(50)29-34-56(65)64-54-26-14-13-23-51(54)57-40-47(31-36-55(57)66(64)69)71(45-21-11-8-12-22-45)49-33-38-63-59(42-49)53-25-16-18-28-61(53)73-63/h7-42H,1-6H3.
What are the key properties of 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine?
25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine has a molecular weight of 975.34 g/mol, XLogP of 21.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine is sourced from PubChem (CID 121431338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).