N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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

C54H33NOS — CID 146494387

IUPACN-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)c3cccc4c3sc3c(-c5ccccc5)cccc34)cc2)cc1
InChIInChI=1S/C54H33NOS/c1-3-13-34(14-4-1)35-25-27-37(28-26-35)55(50-23-12-22-45-44-21-11-20-39(53(44)57-54(45)50)36-15-5-2-6-16-36)38-29-30-42-46(31-38)40-17-7-8-18-41(40)47-32-49-43-19-9-10-24-51(43)56-52(49)33-48(42)47/h1-33H
InChIKeyPZJKMRAUIZRSTH-UHFFFAOYSA-N
MW743.93 g/mol
LogP16.22
Rot. Bonds5

About N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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

N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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 (PubChem CID 146494387) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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.

Molecular Properties

Compound NameN-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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
PubChem CID146494387
Molecular FormulaC54H33NOS
Molecular Weight743.93 g/mol
Exact Mass743.23
IUPAC NameN-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)c3cccc4c3sc3c(-c5ccccc5)cccc34)cc2)cc1
InChIInChI=1S/C54H33NOS/c1-3-13-34(14-4-1)35-25-27-37(28-26-35)55(50-23-12-22-45-44-21-11-20-39(53(44)57-54(45)50)36-15-5-2-6-16-36)38-29-30-42-46(31-38)40-17-7-8-18-41(40)47-32-49-43-19-9-10-24-51(43)56-52(49)33-48(42)47/h1-33H
InChIKeyPZJKMRAUIZRSTH-UHFFFAOYSA-N
XLogP16.22
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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 with MolForge

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Related Compounds

N-(4-dibenzofuran-2-ylphenyl)-6-phenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 167396586
N-(4-dibenzothiophen-3-ylphenyl)-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-2-amine
CID 167396642
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167397717
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
8-carbazol-9-yl-N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 165374694
N-(4-dibenzofuran-1-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396723
N-(4-dibenzofuran-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397214
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-3-amine
CID 168814275
N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-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 146494521
N-(4-dibenzofuran-3-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167397858
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-4-amine
CID 167397285
N-(6-phenyldibenzothiophen-4-yl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167397269

Frequently Asked Questions

What is the IUPAC name of N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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?
The IUPAC name of N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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 146494387) is N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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.
What is the SMILES notation for N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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?
The canonical SMILES for N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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 is c1ccc(-c2ccc(N(c3ccc4c(c3)c3ccccc3c3cc5c(cc43)oc3ccccc35)c3cccc4c3sc3c(-c5ccccc5)cccc34)cc2)cc1.
What is the InChIKey of N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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?
The InChIKey is PZJKMRAUIZRSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-3-13-34(14-4-1)35-25-27-37(28-26-35)55(50-23-12-22-45-44-21-11-20-39(53(44)57-54(45)50)36-15-5-2-6-16-36)38-29-30-42-46(31-38)40-17-7-8-18-41(40)47-32-49-43-19-9-10-24-51(43)56-52(49)33-48(42)47/h1-33H.
What are the key properties of N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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?
N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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 has a molecular weight of 743.93 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)-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 is sourced from PubChem (CID 146494387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).