N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline

C63H43NS — CID 122493609

IUPACN-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6)cc5)ccc4c3cc21
InChIInChI=1S/C63H43NS/c1-63(2)59-18-10-8-16-52(59)58-38-56-50-15-7-6-14-49(50)55-36-44(26-34-51(55)57(56)39-60(58)63)42-22-30-47(31-23-42)64(46-28-20-41(21-29-46)40-12-4-3-5-13-40)48-32-24-43(25-33-48)45-27-35-54-53-17-9-11-19-61(53)65-62(54)37-45/h3-39H,1-2H3
InChIKeyHDGQCXVCOZBQIM-UHFFFAOYSA-N
MW846.11 g/mol
LogP18.29
Rot. Bonds6

About N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline

N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline (PubChem CID 122493609) has the molecular formula C63H43NS and a molecular weight of 846.11 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline
PubChem CID122493609
Molecular FormulaC63H43NS
Molecular Weight846.11 g/mol
Exact Mass845.31
IUPAC NameN-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6)cc5)ccc4c3cc21
InChIInChI=1S/C63H43NS/c1-63(2)59-18-10-8-16-52(59)58-38-56-50-15-7-6-14-49(50)55-36-44(26-34-51(55)57(56)39-60(58)63)42-22-30-47(31-23-42)64(46-28-20-41(21-29-46)40-12-4-3-5-13-40)48-32-24-43(25-33-48)45-27-35-54-53-17-9-11-19-61(53)65-62(54)37-45/h3-39H,1-2H3
InChIKeyHDGQCXVCOZBQIM-UHFFFAOYSA-N
XLogP18.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.11
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline with MolForge

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Related Compounds

N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-3-(3,4-diphenylphenyl)triphenylen-2-amine
CID 177294573
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 122493599
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-(4-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-7-amine
CID 171050290
N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 122493690
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776
17-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050121
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-naphthalen-2-ylaniline
CID 167323779

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline?
The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline (CID 122493609) is N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline.
What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline?
The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6)cc5)ccc4c3cc21.
What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline?
The InChIKey is HDGQCXVCOZBQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43NS/c1-63(2)59-18-10-8-16-52(59)58-38-56-50-15-7-6-14-49(50)55-36-44(26-34-51(55)57(56)39-60(58)63)42-22-30-47(31-23-42)64(46-28-20-41(21-29-46)40-12-4-3-5-13-40)48-32-24-43(25-33-48)45-27-35-54-53-17-9-11-19-61(53)65-62(54)37-45/h3-39H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline?
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline has a molecular weight of 846.11 g/mol, XLogP of 18.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[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-dodecaenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 122493609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).