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

C54H31NOS — CID 146494426

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-2-amine
SMILESc1ccc2c(c1)oc1ccc(N(c3ccc4sc5cc6c7ccccc7c7ccccc7c6cc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc12
InChIInChI=1S/C54H31NOS/c1-2-15-39-35(11-1)36-12-3-6-16-40(36)45-27-32(21-24-43(39)45)55(33-22-25-52-48(28-33)44-19-9-10-20-51(44)56-52)34-23-26-53-49(29-34)50-30-46-41-17-7-4-13-37(41)38-14-5-8-18-42(38)47(46)31-54(50)57-53/h1-31H
InChIKeyXEHVZNRPDYAYJQ-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-2-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-2-amine (PubChem CID 146494426) 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-2-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-2-amine
PubChem CID146494426
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-2-amine
SMILESc1ccc2c(c1)oc1ccc(N(c3ccc4sc5cc6c7ccccc7c7ccccc7c6cc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc12
InChIInChI=1S/C54H31NOS/c1-2-15-39-35(11-1)36-12-3-6-16-40(36)45-27-32(21-24-43(39)45)55(33-22-25-52-48(28-33)44-19-9-10-20-51(44)56-52)34-23-26-53-49(29-34)50-30-46-41-17-7-4-13-37(41)38-14-5-8-18-42(38)47(46)31-54(50)57-53/h1-31H
InChIKeyXEHVZNRPDYAYJQ-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-2-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
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
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
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
6-N,18-N-di(dibenzofuran-3-yl)-6-N,18-N-diphenyl-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-6,18-diamine
CID 149289463

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-2-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-2-amine (CID 146494426) 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-2-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-2-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-2-amine is c1ccc2c(c1)oc1ccc(N(c3ccc4sc5cc6c7ccccc7c7ccccc7c6cc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc12.
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-2-amine?
The InChIKey is XEHVZNRPDYAYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NOS/c1-2-15-39-35(11-1)36-12-3-6-16-40(36)45-27-32(21-24-43(39)45)55(33-22-25-52-48(28-33)44-19-9-10-20-51(44)56-52)34-23-26-53-49(29-34)50-30-46-41-17-7-4-13-37(41)38-14-5-8-18-42(38)47(46)31-54(50)57-53/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-2-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-2-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-2-amine is sourced from PubChem (CID 146494426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).