N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine

C54H31NOS — CID 146494934

IUPACN-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
SMILESc1ccc2c(c1)oc1c(N(c3ccc4sc5cc6c7ccccc7c7ccccc7c6cc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C54H31NOS/c1-2-16-38-34(12-1)35-13-3-6-17-39(35)45-28-32(24-26-42(38)45)55(50-22-11-21-44-43-20-9-10-23-51(43)56-54(44)50)33-25-27-52-48(29-33)49-30-46-40-18-7-4-14-36(40)37-15-5-8-19-41(37)47(46)31-53(49)57-52/h1-31H
InChIKeyWXOMXSLFSNHXJB-UHFFFAOYSA-N
MW741.92 g/mol
LogP16.34
Rot. Bonds3

About N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine

N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine (PubChem CID 146494934) has the molecular formula C54H31NOS and a molecular weight of 741.92 g/mol. Its IUPAC name is N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
PubChem CID146494934
Molecular FormulaC54H31NOS
Molecular Weight741.92 g/mol
Exact Mass741.21
IUPAC NameN-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
SMILESc1ccc2c(c1)oc1c(N(c3ccc4sc5cc6c7ccccc7c7ccccc7c6cc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cccc12
InChIInChI=1S/C54H31NOS/c1-2-16-38-34(12-1)35-13-3-6-17-39(35)45-28-32(24-26-42(38)45)55(50-22-11-21-44-43-20-9-10-23-51(43)56-54(44)50)33-25-27-52-48(29-33)49-30-46-40-18-7-4-14-36(40)37-15-5-8-19-41(37)47(46)31-53(49)57-52/h1-31H
InChIKeyWXOMXSLFSNHXJB-UHFFFAOYSA-N
XLogP16.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine with MolForge

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Related Compounds

5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[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(22),18,20-dodecaene-5,19-diamine
CID 146494248
N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-2-amine
CID 146494426
N-dibenzofuran-3-yl-N-triphenylen-2-yldibenzofuran-4-amine
CID 166845761
N-(7-chlorodibenzothiophen-2-yl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 130327193
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
4-N,6-N-diphenyl-4-N-[8-(N-phenylanilino)dibenzofuran-2-yl]-6-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4,6-diamine
CID 145264520
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-6-phenyldibenzofuran-4-amine
CID 167396373
N-dibenzothiophen-2-yl-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-4-amine
CID 163977940
N,N-di(dibenzofuran-4-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165024486
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine
CID 171417009

Frequently Asked Questions

What is the IUPAC name of N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine?
The IUPAC name of N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine (CID 146494934) is N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine.
What is the SMILES notation for N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine?
The canonical SMILES for N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine is c1ccc2c(c1)oc1c(N(c3ccc4sc5cc6c7ccccc7c7ccccc7c6cc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cccc12.
What is the InChIKey of N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine?
The InChIKey is WXOMXSLFSNHXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NOS/c1-2-16-38-34(12-1)35-13-3-6-17-39(35)45-28-32(24-26-42(38)45)55(50-22-11-21-44-43-20-9-10-23-51(43)56-54(44)50)33-25-27-52-48(29-33)49-30-46-40-18-7-4-14-36(40)37-15-5-8-19-41(37)47(46)31-53(49)57-52/h1-31H.
What are the key properties of N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine?
N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine has a molecular weight of 741.92 g/mol, XLogP of 16.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(23-thiahexacyclo[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-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine is sourced from PubChem (CID 146494934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).