3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole

C60H35N3S2 — CID 71232723

IUPAC3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole
SMILESc1ccc2c(c1)sc1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc12
InChIInChI=1S/C60H35N3S2/c1-6-16-51-41(11-1)46-31-36(37-22-27-55-47(32-37)42-12-2-7-17-52(42)62(55)39-24-29-59-49(34-39)44-14-4-9-19-57(44)64-59)21-26-54(46)61(51)38-23-28-56-48(33-38)43-13-3-8-18-53(43)63(56)40-25-30-60-50(35-40)45-15-5-10-20-58(45)65-60/h1-35H
InChIKeyAMGCXTZIUIULCS-UHFFFAOYSA-N
MW862.10 g/mol
LogP17.38
Rot. Bonds4

About 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole

3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole (PubChem CID 71232723) has the molecular formula C60H35N3S2 and a molecular weight of 862.10 g/mol. Its IUPAC name is 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole
PubChem CID71232723
Molecular FormulaC60H35N3S2
Molecular Weight862.10 g/mol
Exact Mass861.23
IUPAC Name3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole
SMILESc1ccc2c(c1)sc1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc12
InChIInChI=1S/C60H35N3S2/c1-6-16-51-41(11-1)46-31-36(37-22-27-55-47(32-37)42-12-2-7-17-52(42)62(55)39-24-29-59-49(34-39)44-14-4-9-19-57(44)64-59)21-26-54(46)61(51)38-23-28-56-48(33-38)43-13-3-8-18-53(43)63(56)40-25-30-60-50(35-40)45-15-5-10-20-58(45)65-60/h1-35H
InChIKeyAMGCXTZIUIULCS-UHFFFAOYSA-N
XLogP17.38
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.10
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole?
The IUPAC name of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole (CID 71232723) is 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole.
What is the SMILES notation for 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole?
The canonical SMILES for 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole is c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)cc12.
What is the InChIKey of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole?
The InChIKey is AMGCXTZIUIULCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S2/c1-6-16-51-41(11-1)46-31-36(37-22-27-55-47(32-37)42-12-2-7-17-52(42)62(55)39-24-29-59-49(34-39)44-14-4-9-19-57(44)64-59)21-26-54(46)61(51)38-23-28-56-48(33-38)43-13-3-8-18-53(43)63(56)40-25-30-60-50(35-40)45-15-5-10-20-58(45)65-60/h1-35H.
What are the key properties of 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole?
3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole has a molecular weight of 862.10 g/mol, XLogP of 17.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole is sourced from PubChem (CID 71232723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).