3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole

C38H22BrNS — CID 129126411

IUPAC3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole
SMILESBrc1cccc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccc6ccccc6c5c4)cc3c12
InChIInChI=1S/C38H22BrNS/c39-33-9-5-11-37-38(33)32-21-26(16-19-36(32)41-37)25-15-18-35-31(20-25)29-8-3-4-10-34(29)40(35)27-17-14-24-13-12-23-6-1-2-7-28(23)30(24)22-27/h1-22H
InChIKeyADWBEXNCIDGKPR-UHFFFAOYSA-N
MW604.57 g/mol
LogP11.89
Rot. Bonds2

About 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole

3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole (PubChem CID 129126411) has the molecular formula C38H22BrNS and a molecular weight of 604.57 g/mol. Its IUPAC name is 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole.

Molecular Properties

Compound Name3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole
PubChem CID129126411
Molecular FormulaC38H22BrNS
Molecular Weight604.57 g/mol
Exact Mass603.07
IUPAC Name3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole
SMILESBrc1cccc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccc6ccccc6c5c4)cc3c12
InChIInChI=1S/C38H22BrNS/c39-33-9-5-11-37-38(33)32-21-26(16-19-36(32)41-37)25-15-18-35-31(20-25)29-8-3-4-10-34(29)40(35)27-17-14-24-13-12-23-6-1-2-7-28(23)30(24)22-27/h1-22H
InChIKeyADWBEXNCIDGKPR-UHFFFAOYSA-N
XLogP11.89
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 144619443
CID 144619443
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
12-(9-bromodibenzothiophen-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 148600416
3-carbazol-9-yl-9-[9-(8-carbazol-9-yldibenzothiophen-1-yl)carbazol-3-yl]carbazole
CID 176831748
9-dibenzothiophen-2-yl-3-fluoranthen-8-ylcarbazole
CID 122434657
9-(9-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170688535
2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243987
3-[3-carbazol-9-yl-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 122472183
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9-methylcarbazol-3-yl)carbazole
CID 71232770
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole?
The IUPAC name of 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole (CID 129126411) is 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole.
What is the SMILES notation for 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole?
The canonical SMILES for 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole is Brc1cccc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5ccc6ccccc6c5c4)cc3c12.
What is the InChIKey of 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole?
The InChIKey is ADWBEXNCIDGKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22BrNS/c39-33-9-5-11-37-38(33)32-21-26(16-19-36(32)41-37)25-15-18-35-31(20-25)29-8-3-4-10-34(29)40(35)27-17-14-24-13-12-23-6-1-2-7-28(23)30(24)22-27/h1-22H.
What are the key properties of 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole?
3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole has a molecular weight of 604.57 g/mol, XLogP of 11.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromodibenzothiophen-2-yl)-9-phenanthren-3-ylcarbazole is sourced from PubChem (CID 129126411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).