5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole

C60H38N2S3 — CID 163669320

IUPAC5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole
SMILESCC1=C(c2ccc3c(c2)sc2ccccc23)/N=C(/c2ccc3c(c2)sc2ccccc23)CCC=C1c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)c2sc3ccccc3c12
InChIInChI=1S/C60H38N2S3/c1-35-40(46-29-30-51(60-58(46)47-18-7-11-24-55(47)65-60)62-50-21-8-4-15-41(50)48-31-36-13-2-3-14-37(36)32-52(48)62)19-12-20-49(38-25-27-44-42-16-5-9-22-53(42)63-56(44)33-38)61-59(35)39-26-28-45-43-17-6-10-23-54(43)64-57(45)34-39/h2-11,13-19,21-34H,12,20H2,1H3/b40-19?,59-35?,61-49+
InChIKeyJBDGFAWCEKUCRO-DCIQMSJCSA-N
MW883.18 g/mol
LogP18.14
Rot. Bonds4

About 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole

5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole (PubChem CID 163669320) has the molecular formula C60H38N2S3 and a molecular weight of 883.18 g/mol. Its IUPAC name is 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole
PubChem CID163669320
Molecular FormulaC60H38N2S3
Molecular Weight883.18 g/mol
Exact Mass882.22
IUPAC Name5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole
SMILESCC1=C(c2ccc3c(c2)sc2ccccc23)/N=C(/c2ccc3c(c2)sc2ccccc23)CCC=C1c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)c2sc3ccccc3c12
InChIInChI=1S/C60H38N2S3/c1-35-40(46-29-30-51(60-58(46)47-18-7-11-24-55(47)65-60)62-50-21-8-4-15-41(50)48-31-36-13-2-3-14-37(36)32-52(48)62)19-12-20-49(38-25-27-44-42-16-5-9-22-53(42)63-56(44)33-38)61-59(35)39-26-28-45-43-17-6-10-23-54(43)64-57(45)34-39/h2-11,13-19,21-34H,12,20H2,1H3/b40-19?,59-35?,61-49+
InChIKeyJBDGFAWCEKUCRO-DCIQMSJCSA-N
XLogP18.14
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.18
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole (CID 163669320) is 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole is CC1=C(c2ccc3c(c2)sc2ccccc23)/N=C(/c2ccc3c(c2)sc2ccccc23)CCC=C1c1ccc(-n2c3ccccc3c3cc4ccccc4cc32)c2sc3ccccc3c12.
What is the InChIKey of 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
The InChIKey is JBDGFAWCEKUCRO-DCIQMSJCSA-N. The full InChI is InChI=1S/C60H38N2S3/c1-35-40(46-29-30-51(60-58(46)47-18-7-11-24-55(47)65-60)62-50-21-8-4-15-41(50)48-31-36-13-2-3-14-37(36)32-52(48)62)19-12-20-49(38-25-27-44-42-16-5-9-22-53(42)63-56(44)33-38)61-59(35)39-26-28-45-43-17-6-10-23-54(43)64-57(45)34-39/h2-11,13-19,21-34H,12,20H2,1H3/b40-19?,59-35?,61-49+.
What are the key properties of 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole?
5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole has a molecular weight of 883.18 g/mol, XLogP of 18.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,8-di(dibenzothiophen-3-yl)-7-methyl-3,4-dihydroazocin-6-yl]dibenzothiophen-4-yl]benzo[b]carbazole is sourced from PubChem (CID 163669320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).