3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole

C60H42N2OS — CID 58511015

IUPAC3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(C6CCCCC6)ccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C60H42N2OS/c1-2-11-37(12-3-1)39-21-26-55-49(32-39)50-34-41(23-28-56(50)62(55)44-25-30-60-52(36-44)47-17-6-9-20-59(47)64-60)40-22-27-54-48(33-40)45-15-4-7-18-53(45)61(54)43-14-10-13-38(31-43)42-24-29-58-51(35-42)46-16-5-8-19-57(46)63-58/h4-10,13-37H,1-3,11-12H2
InChIKeyPKIZPICVLNGSHW-UHFFFAOYSA-N
MW839.08 g/mol
LogP17.53
Rot. Bonds5

About 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole

3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole (PubChem CID 58511015) has the molecular formula C60H42N2OS and a molecular weight of 839.08 g/mol. Its IUPAC name is 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
PubChem CID58511015
Molecular FormulaC60H42N2OS
Molecular Weight839.08 g/mol
Exact Mass838.30
IUPAC Name3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
SMILESc1cc(-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(C6CCCCC6)ccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C60H42N2OS/c1-2-11-37(12-3-1)39-21-26-55-49(32-39)50-34-41(23-28-56(50)62(55)44-25-30-60-52(36-44)47-17-6-9-20-59(47)64-60)40-22-27-54-48(33-40)45-15-4-7-18-53(45)61(54)43-14-10-13-38(31-43)42-24-29-58-51(35-42)46-16-5-8-19-57(46)63-58/h4-10,13-37H,1-3,11-12H2
InChIKeyPKIZPICVLNGSHW-UHFFFAOYSA-N
XLogP17.53
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole (CID 58511015) is 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole is c1cc(-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(C6CCCCC6)ccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole?
The InChIKey is PKIZPICVLNGSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2OS/c1-2-11-37(12-3-1)39-21-26-55-49(32-39)50-34-41(23-28-56(50)62(55)44-25-30-60-52(36-44)47-17-6-9-20-59(47)64-60)40-22-27-54-48(33-40)45-15-4-7-18-53(45)61(54)43-14-10-13-38(31-43)42-24-29-58-51(35-42)46-16-5-8-19-57(46)63-58/h4-10,13-37H,1-3,11-12H2.
What are the key properties of 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole?
3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole has a molecular weight of 839.08 g/mol, XLogP of 17.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 58511015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).