11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene

C65H40N2S — CID 140920306

IUPAC11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene
SMILES[2H]C([2H])([2H])c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cccc1-c1cnc2c(n1)-c1ccccc1-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2
InChIInChI=1S/C65H40N2S/c1-39-42(40-32-34-54-49-20-5-4-18-47(49)45-16-2-3-17-46(45)48-19-6-8-23-52(48)59(54)36-40)27-14-28-43(39)61-38-66-63-57-35-33-41(44-29-15-30-58-55-25-12-13-31-62(55)68-65(44)58)37-60(57)53-24-9-7-21-50(53)51-22-10-11-26-56(51)64(63)67-61/h2-38H,1H3/b47-45-,48-46-,51-50-,54-49-,59-52-,60-53-,63-57+,64-56+/i1D3
InChIKeyDLAJXTTURHILNO-CIKQCNTKSA-N
MW884.13 g/mol
LogP18.12
Rot. Bonds4

About 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene

11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene (PubChem CID 140920306) has the molecular formula C65H40N2S and a molecular weight of 884.13 g/mol. Its IUPAC name is 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene
PubChem CID140920306
Molecular FormulaC65H40N2S
Molecular Weight884.13 g/mol
Exact Mass883.31
IUPAC Name11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene
SMILES[2H]C([2H])([2H])c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cccc1-c1cnc2c(n1)-c1ccccc1-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2
InChIInChI=1S/C65H40N2S/c1-39-42(40-32-34-54-49-20-5-4-18-47(49)45-16-2-3-17-46(45)48-19-6-8-23-52(48)59(54)36-40)27-14-28-43(39)61-38-66-63-57-35-33-41(44-29-15-30-58-55-25-12-13-31-62(55)68-65(44)58)37-60(57)53-24-9-7-21-50(53)51-22-10-11-26-56(51)64(63)67-61/h2-38H,1H3/b47-45-,48-46-,51-50-,54-49-,59-52-,60-53-,63-57+,64-56+/i1D3
InChIKeyDLAJXTTURHILNO-CIKQCNTKSA-N
XLogP18.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.13
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene with MolForge

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Related Compounds

4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
11-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene
CID 134428661
21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene
CID 147426506
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
CID 137294981
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174268135
17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene
CID 134428652
11-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene;12-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene;15-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27-tetradecaene;16-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene
CID 159788851

Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene?
The IUPAC name of 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene (CID 140920306) is 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene.
What is the SMILES notation for 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene?
The canonical SMILES for 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene is [2H]C([2H])([2H])c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2ccccc2-3)cccc1-c1cnc2c(n1)-c1ccccc1-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2.
What is the InChIKey of 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene?
The InChIKey is DLAJXTTURHILNO-CIKQCNTKSA-N. The full InChI is InChI=1S/C65H40N2S/c1-39-42(40-32-34-54-49-20-5-4-18-47(49)45-16-2-3-17-46(45)48-19-6-8-23-52(48)59(54)36-40)27-14-28-43(39)61-38-66-63-57-35-33-41(44-29-15-30-58-55-25-12-13-31-62(55)68-65(44)58)37-60(57)53-24-9-7-21-50(53)51-22-10-11-26-56(51)64(63)67-61/h2-38H,1H3/b47-45-,48-46-,51-50-,54-49-,59-52-,60-53-,63-57+,64-56+/i1D3.
What are the key properties of 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene?
11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene has a molecular weight of 884.13 g/mol, XLogP of 18.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene is sourced from PubChem (CID 140920306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).