N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine

C52H32N2OS — CID 126621599

IUPACN-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(N(c2cccc(-c3ccc4c(c3)c3cc5ccc6oc7ccccc7c6c5cc3n4-c3ccccc3)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H32N2OS/c1-3-13-36(14-4-1)53(39-24-25-41-40-18-8-10-21-50(40)56-51(41)31-39)38-17-11-12-33(28-38)34-22-26-46-44(29-34)45-30-35-23-27-49-52(42-19-7-9-20-48(42)55-49)43(35)32-47(45)54(46)37-15-5-2-6-16-37/h1-32H
InChIKeyAIZDDGMDRPHMQH-UHFFFAOYSA-N
MW732.91 g/mol
LogP15.34
Rot. Bonds5

About N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine

N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 126621599) has the molecular formula C52H32N2OS and a molecular weight of 732.91 g/mol. Its IUPAC name is N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine
PubChem CID126621599
Molecular FormulaC52H32N2OS
Molecular Weight732.91 g/mol
Exact Mass732.22
IUPAC NameN-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(N(c2cccc(-c3ccc4c(c3)c3cc5ccc6oc7ccccc7c6c5cc3n4-c3ccccc3)c2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H32N2OS/c1-3-13-36(14-4-1)53(39-24-25-41-40-18-8-10-21-50(40)56-51(41)31-39)38-17-11-12-33(28-38)34-22-26-46-44(29-34)45-30-35-23-27-49-52(42-19-7-9-20-48(42)55-49)43(35)32-47(45)54(46)37-15-5-2-6-16-37/h1-32H
InChIKeyAIZDDGMDRPHMQH-UHFFFAOYSA-N
XLogP15.34
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine with MolForge

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Related Compounds

N-phenyl-N-[4-(16-phenyl-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzothiophen-3-amine
CID 126718270
N-dibenzothiophen-3-yl-N,22-diphenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-amine
CID 140918097
N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 170033937
N-dibenzothiophen-3-yl-N-naphtho[2,1-b][1]benzofuran-3-yl-9-phenylcarbazol-2-amine
CID 170033935
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 159257159
N-phenyl-N-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]dibenzofuran-3-amine
CID 129180955
N-(4-naphthalen-1-ylphenyl)-N-[3-(16-phenyl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-3-amine
CID 126718341
N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine
CID 140918138
N-dibenzothiophen-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170032222
N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
N,N-di(dibenzothiophen-3-yl)-8-(9-phenylcarbazol-3-yl)dibenzofuran-1-amine
CID 138577647
N-[4-(10-naphthalen-2-yl-12-phenyl-[1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 170369705

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine (CID 126621599) is N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine is c1ccc(N(c2cccc(-c3ccc4c(c3)c3cc5ccc6oc7ccccc7c6c5cc3n4-c3ccccc3)c2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is AIZDDGMDRPHMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS/c1-3-13-36(14-4-1)53(39-24-25-41-40-18-8-10-21-50(40)56-51(41)31-39)38-17-11-12-33(28-38)34-22-26-46-44(29-34)45-30-35-23-27-49-52(42-19-7-9-20-48(42)55-49)43(35)32-47(45)54(46)37-15-5-2-6-16-37/h1-32H.
What are the key properties of N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine?
N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 732.91 g/mol, XLogP of 15.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 126621599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).