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

C64H39N3OS — CID 140918138

About 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

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 (PubChem CID 140918138) has the molecular formula C64H39N3OS and a molecular weight of 903.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140918138
• Molecular Formula: C64H39N3OS
• Molecular Weight: 903.13 g/mol
• Exact Mass: 902.31
• IUPAC Name: 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
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3ccc(-c4ccc(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c3cc4ccc5oc6ccccc6c5c4cc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H39N3OS/c1-2-12-43(13-3-1)67-58-33-24-41(36-53(58)54-37-42-25-34-61-64(52(42)39-59(54)67)51-17-6-10-20-60(51)68-61)40-22-26-44(27-23-40)65(47-32-35-63-55(38-47)50-16-7-11-21-62(50)69-63)45-28-30-46(31-29-45)66-56-18-8-4-14-48(56)49-15-5-9-19-57(49)66/h1-39H/i1D,2D,3D,12D,13D
• InChIKey: QFJQXOAQRSWZDC-AYAICNHJSA-N
• XLogP: 18.44
• TPSA: 26.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.13
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-n2c3ccc(-c4ccc(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c3cc4ccc5oc6ccccc6c5c4cc32)c([2H])c1[2H].

What is the InChIKey of 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?

The InChIKey is QFJQXOAQRSWZDC-AYAICNHJSA-N. The full InChI is InChI=1S/C64H39N3OS/c1-2-12-43(13-3-1)67-58-33-24-41(36-53(58)54-37-42-25-34-61-64(52(42)39-59(54)67)51-17-6-10-20-60(51)68-61)40-22-26-44(27-23-40)65(47-32-35-63-55(38-47)50-16-7-11-21-62(50)69-63)45-28-30-46(31-29-45)66-56-18-8-4-14-48(56)49-15-5-9-19-57(49)66/h1-39H/i1D,2D,3D,12D,13D.

What are the key properties of 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?

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 has a molecular weight of 903.13 g/mol, XLogP of 18.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140918138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).