N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine

C64H39N3S2 — CID 140918014

About N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine (PubChem CID 140918014) has the molecular formula C64H39N3S2 and a molecular weight of 919.20 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine
• PubChem CID: 140918014
• Molecular Formula: C64H39N3S2
• Molecular Weight: 919.20 g/mol
• Exact Mass: 918.29
• IUPAC Name: N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)cc3c3cc4ccc5c6ccccc6sc5c4cc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H39N3S2/c1-2-12-43(13-3-1)67-59-34-25-41(36-54(59)55-37-42-24-33-52-50-16-6-11-21-62(50)69-64(52)53(42)39-60(55)67)40-22-26-44(27-23-40)65(47-32-35-63-56(38-47)51-17-7-10-20-61(51)68-63)45-28-30-46(31-29-45)66-57-18-8-4-14-48(57)49-15-5-9-19-58(49)66/h1-39H/i1D,2D,3D,12D,13D
• InChIKey: DEGWQQSMKWTESI-AYAICNHJSA-N
• XLogP: 18.91
• TPSA: 13.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.20
LogP ≤ 5	18.91
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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine (CID 140918014) is N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)cc3c3cc4ccc5c6ccccc6sc5c4cc32)c([2H])c1[2H].

What is the InChIKey of N-(4-carbazol-9-ylphenyl)-N-[4-[22-(2,3,4,5,6-pentadeuteriophenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine?

The InChIKey is DEGWQQSMKWTESI-AYAICNHJSA-N. The full InChI is InChI=1S/C64H39N3S2/c1-2-12-43(13-3-1)67-59-34-25-41(36-54(59)55-37-42-24-33-52-50-16-6-11-21-62(50)69-64(52)53(42)39-60(55)67)40-22-26-44(27-23-40)65(47-32-35-63-56(38-47)51-17-7-10-20-61(51)68-63)45-28-30-46(31-29-45)66-57-18-8-4-14-48(57)49-15-5-9-19-58(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine has a molecular weight of 919.20 g/mol, XLogP of 18.91, 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)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 140918014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).