N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine

C52H33N3S2 — CID 167004461

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine
SMILESc1ccc(N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc3c(c2)-c2cccc4ccc5c(c24)Sc2c(cccc2N5c2ccccc2)N3)cc1
InChIInChI=1S/C52H33N3S2/c1-3-12-36(13-4-1)54(38-25-21-33(22-26-38)35-24-30-49-43(31-35)40-16-7-8-20-48(40)56-49)39-27-28-44-42(32-39)41-17-9-11-34-23-29-47-52(50(34)41)57-51-45(53-44)18-10-19-46(51)55(47)37-14-5-2-6-15-37/h1-32,53H
InChIKeyDKNOIBCUOWWSBB-UHFFFAOYSA-N
MW763.99 g/mol
LogP16.00
Rot. Bonds5

About N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine

N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine (PubChem CID 167004461) has the molecular formula C52H33N3S2 and a molecular weight of 763.99 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine
PubChem CID167004461
Molecular FormulaC52H33N3S2
Molecular Weight763.99 g/mol
Exact Mass763.21
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine
SMILESc1ccc(N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc3c(c2)-c2cccc4ccc5c(c24)Sc2c(cccc2N5c2ccccc2)N3)cc1
InChIInChI=1S/C52H33N3S2/c1-3-12-36(13-4-1)54(38-25-21-33(22-26-38)35-24-30-49-43(31-35)40-16-7-8-20-48(40)56-49)39-27-28-44-42(32-39)41-17-9-11-34-23-29-47-52(50(34)41)57-51-45(53-44)18-10-19-46(51)55(47)37-14-5-2-6-15-37/h1-32,53H
InChIKeyDKNOIBCUOWWSBB-UHFFFAOYSA-N
XLogP16.00
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.99
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
N-(3-dibenzothiophen-2-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240364
1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-[8-(4-phenylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl]benzene-1,3-diamine
CID 118532807
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 129133997
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170380029
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]-2'-amine
CID 155240522
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine (CID 167004461) is N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine is c1ccc(N(c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)c2ccc3c(c2)-c2cccc4ccc5c(c24)Sc2c(cccc2N5c2ccccc2)N3)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine?
The InChIKey is DKNOIBCUOWWSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S2/c1-3-12-36(13-4-1)54(38-25-21-33(22-26-38)35-24-30-49-43(31-35)40-16-7-8-20-48(40)56-49)39-27-28-44-42(32-39)41-17-9-11-34-23-29-47-52(50(34)41)57-51-45(53-44)18-10-19-46(51)55(47)37-14-5-2-6-15-37/h1-32,53H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine has a molecular weight of 763.99 g/mol, XLogP of 16.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-N,25-diphenyl-15-thia-8,25-diazahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2(7),3,5,9(14),10,12,16,18,20(24),21-undecaen-4-amine is sourced from PubChem (CID 167004461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).