2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine

C44H33N3S — CID 146182007

IUPAC2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
SMILESC/C=C\c1c(C)c2ccccc2c2ccc(C3=Nc4sc5ccccc5c4NC3n3c4ccccc4c4cc5c(cc43)=CCCC=5)cc12
InChIInChI=1S/C44H33N3S/c1-3-12-30-26(2)31-15-6-7-16-32(31)33-22-21-29(24-36(30)33)41-43(45-42-35-18-9-11-20-40(35)48-44(42)46-41)47-38-19-10-8-17-34(38)37-23-27-13-4-5-14-28(27)25-39(37)47/h3,6-25,43,45H,4-5H2,1-2H3/b12-3-
InChIKeyBBBIEFXICAMSGV-BASWHVEKSA-N
MW635.84 g/mol
LogP10.76
Rot. Bonds3

About 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine

2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146182007) has the molecular formula C44H33N3S and a molecular weight of 635.84 g/mol. Its IUPAC name is 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146182007
Molecular FormulaC44H33N3S
Molecular Weight635.84 g/mol
Exact Mass635.24
IUPAC Name2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
SMILESC/C=C\c1c(C)c2ccccc2c2ccc(C3=Nc4sc5ccccc5c4NC3n3c4ccccc4c4cc5c(cc43)=CCCC=5)cc12
InChIInChI=1S/C44H33N3S/c1-3-12-30-26(2)31-15-6-7-16-32(31)33-22-21-29(24-36(30)33)41-43(45-42-35-18-9-11-20-40(35)48-44(42)46-41)47-38-19-10-8-17-34(38)37-23-27-13-4-5-14-28(27)25-39(37)47/h3,6-25,43,45H,4-5H2,1-2H3/b12-3-
InChIKeyBBBIEFXICAMSGV-BASWHVEKSA-N
XLogP10.76
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.84
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine with MolForge

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Related Compounds

3-benzo[b]carbazol-5-yl-2-(5-phenylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 163480485
ethane;9-methyl-10-[(Z)-prop-1-enyl]phenanthrene
CID 142106352
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
CID 123337360
9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole
CID 122697540
2-[3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 144775601
2-chloro-4-dibenzothiophen-2-yl-7-methyl-8-[(Z)-prop-1-enyl]quinazoline;ethane
CID 145442336
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
CID 137245380
4-[4-(3-methyl-4-prop-1-enylnaphthalen-1-yl)phenyl]dibenzothiophene
CID 123178339
16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718603
3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
CID 90051095
2-[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-5-yl]-9-(3-triphenylen-2-ylphenyl)carbazole
CID 144907163
5-[7-[2,4-di(dibenzothiophen-3-yl)-1,2,5,6-tetrahydro-1,3-diazocin-8-yl]-9,10-dihydronaphtho[1,2-b][1]benzofuran-10-yl]benzo[b]carbazole
CID 163743140

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine (CID 146182007) is 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine is C/C=C\c1c(C)c2ccccc2c2ccc(C3=Nc4sc5ccccc5c4NC3n3c4ccccc4c4cc5c(cc43)=CCCC=5)cc12.
What is the InChIKey of 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is BBBIEFXICAMSGV-BASWHVEKSA-N. The full InChI is InChI=1S/C44H33N3S/c1-3-12-30-26(2)31-15-6-7-16-32(31)33-22-21-29(24-36(30)33)41-43(45-42-35-18-9-11-20-40(35)48-44(42)46-41)47-38-19-10-8-17-34(38)37-23-27-13-4-5-14-28(27)25-39(37)47/h3,6-25,43,45H,4-5H2,1-2H3/b12-3-.
What are the key properties of 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine?
2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 635.84 g/mol, XLogP of 10.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,9-dihydrobenzo[b]carbazol-5-yl)-3-[9-methyl-10-[(Z)-prop-1-enyl]phenanthren-2-yl]-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146182007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).