5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine

C63H42N2S2 — CID 121431423

IUPAC5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine
SMILESCC1(C)c2c(cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)c3ccccc23)-c2c1c1ccc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc1c1ccccc21
InChIInChI=1S/C63H42N2S2/c1-63(2)59-47-28-12-10-24-43(47)55(65(40-21-7-4-8-22-40)54-32-18-30-50-45-26-14-16-34-57(45)67-62(50)54)38-52(59)58-46-27-11-9-23-42(46)51-37-41(35-36-48(51)60(58)63)64(39-19-5-3-6-20-39)53-31-17-29-49-44-25-13-15-33-56(44)66-61(49)53/h3-38H,1-2H3
InChIKeyNIAWXQBKAFDXOE-UHFFFAOYSA-N
MW891.18 g/mol
LogP19.13
Rot. Bonds6

About 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine

5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine (PubChem CID 121431423) has the molecular formula C63H42N2S2 and a molecular weight of 891.18 g/mol. Its IUPAC name is 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine.

Molecular Properties

Compound Name5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine
PubChem CID121431423
Molecular FormulaC63H42N2S2
Molecular Weight891.18 g/mol
Exact Mass890.28
IUPAC Name5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine
SMILESCC1(C)c2c(cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)c3ccccc23)-c2c1c1ccc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc1c1ccccc21
InChIInChI=1S/C63H42N2S2/c1-63(2)59-47-28-12-10-24-43(47)55(65(40-21-7-4-8-22-40)54-32-18-30-50-45-26-14-16-34-57(45)67-62(50)54)38-52(59)58-46-27-11-9-23-42(46)51-37-41(35-36-48(51)60(58)63)64(39-19-5-3-6-20-39)53-31-17-29-49-44-25-13-15-33-56(44)66-61(49)53/h3-38H,1-2H3
InChIKeyNIAWXQBKAFDXOE-UHFFFAOYSA-N
XLogP19.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.18
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine with MolForge

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Related Compounds

25,25-dimethyl-5-N,17-N-bis(2-methylphenyl)-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine
CID 121431363
5-N,22-N-di(dibenzothiophen-4-yl)-5-N,22-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430725
5-N,17-N-bis(2,5-dimethylphenyl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine
CID 121431370
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
5-N,16-N-di(dibenzothiophen-4-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633739
5-N-dibenzothiophen-4-yl-8,8-dimethyl-5-N,16-N,20-triphenyl-16-N-(6-phenyldibenzothiophen-4-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633744
N-(9,10-diphenylphenanthren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 169062004
N-phenyl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-22'-yldibenzothiophen-4-amine
CID 140962610
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431582
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176

Frequently Asked Questions

What is the IUPAC name of 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine?
The IUPAC name of 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine (CID 121431423) is 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine.
What is the SMILES notation for 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine?
The canonical SMILES for 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine is CC1(C)c2c(cc(N(c3ccccc3)c3cccc4c3sc3ccccc34)c3ccccc23)-c2c1c1ccc(N(c3ccccc3)c3cccc4c3sc3ccccc34)cc1c1ccccc21.
What is the InChIKey of 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine?
The InChIKey is NIAWXQBKAFDXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2S2/c1-63(2)59-47-28-12-10-24-43(47)55(65(40-21-7-4-8-22-40)54-32-18-30-50-45-26-14-16-34-57(45)67-62(50)54)38-52(59)58-46-27-11-9-23-42(46)51-37-41(35-36-48(51)60(58)63)64(39-19-5-3-6-20-39)53-31-17-29-49-44-25-13-15-33-56(44)66-61(49)53/h3-38H,1-2H3.
What are the key properties of 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine?
5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine has a molecular weight of 891.18 g/mol, XLogP of 19.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,17-N-di(dibenzothiophen-4-yl)-25,25-dimethyl-5-N,17-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),16,18,20,22-dodecaene-5,17-diamine is sourced from PubChem (CID 121431423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).