10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine

C49H46N2S — CID 90702964

IUPAC10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
SMILESC=CC1=C(N2c3ccccc3SC3C=CC=CC32)CCC(C=Cc2ccc3c(c2)C(C)(C)c2cc(N4CCCc5ccccc54)ccc2-3)=C1C=CC
InChIInChI=1S/C49H46N2S/c1-5-14-38-34(25-29-44(37(38)6-2)51-45-18-9-11-20-47(45)52-48-21-12-10-19-46(48)51)24-22-33-23-27-39-40-28-26-36(32-42(40)49(3,4)41(39)31-33)50-30-13-16-35-15-7-8-17-43(35)50/h5-12,14-15,17-24,26-28,31-32,45,47H,2,13,16,25,29-30H2,1,3-4H3
InChIKeyDIYDYVJADQAFIH-UHFFFAOYSA-N
MW694.99 g/mol
LogP12.67
Rot. Bonds6

About 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine

10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine (PubChem CID 90702964) has the molecular formula C49H46N2S and a molecular weight of 694.99 g/mol. Its IUPAC name is 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine.

Molecular Properties

Compound Name10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
PubChem CID90702964
Molecular FormulaC49H46N2S
Molecular Weight694.99 g/mol
Exact Mass694.34
IUPAC Name10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
SMILESC=CC1=C(N2c3ccccc3SC3C=CC=CC32)CCC(C=Cc2ccc3c(c2)C(C)(C)c2cc(N4CCCc5ccccc54)ccc2-3)=C1C=CC
InChIInChI=1S/C49H46N2S/c1-5-14-38-34(25-29-44(37(38)6-2)51-45-18-9-11-20-47(45)52-48-21-12-10-19-46(48)51)24-22-33-23-27-39-40-28-26-36(32-42(40)49(3,4)41(39)31-33)50-30-13-16-35-15-7-8-17-43(35)50/h5-12,14-15,17-24,26-28,31-32,45,47H,2,13,16,25,29-30H2,1,3-4H3
InChIKeyDIYDYVJADQAFIH-UHFFFAOYSA-N
XLogP12.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine with MolForge

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Related Compounds

1-[7-[(E)-2-[2-ethenyl-3,3-diphenyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071530
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 90809411
10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine
CID 89071603
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[cyclohexane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 91214986
10-[5-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-6,7-dihydronaphthalen-1-yl]-9,9-dimethylacridine
CID 89070990
1-[7-[2-[9,9-dimethyl-7-(7-methyl-3,4,7,8-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]phenanthren-2-yl]-3,4-dihydro-2H-quinoline
CID 91610645
1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071639
1-[4-[2-[8-[2-(3,4-dihydro-2H-quinolin-1-yl)ethenyl]-10,10,12,12-tetramethylindeno[2,1-b]fluoren-2-yl]ethenyl]phenyl]-3,4-dihydro-2H-quinoline
CID 90938460
5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine
CID 90923808
1-[7'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 89071564
11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
CID 90906407
1-[7-[(E)-2-[4-[6-(3,4-dihydro-2H-quinolin-1-yl)naphthalen-2-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-2,2-dimethyl-3,4-dihydroquinoline
CID 89071725

Frequently Asked Questions

What is the IUPAC name of 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
The IUPAC name of 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine (CID 90702964) is 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine.
What is the SMILES notation for 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
The canonical SMILES for 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine is C=CC1=C(N2c3ccccc3SC3C=CC=CC32)CCC(C=Cc2ccc3c(c2)C(C)(C)c2cc(N4CCCc5ccccc54)ccc2-3)=C1C=CC.
What is the InChIKey of 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
The InChIKey is DIYDYVJADQAFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2S/c1-5-14-38-34(25-29-44(37(38)6-2)51-45-18-9-11-20-47(45)52-48-21-12-10-19-46(48)51)24-22-33-23-27-39-40-28-26-36(32-42(40)49(3,4)41(39)31-33)50-30-13-16-35-15-7-8-17-43(35)50/h5-12,14-15,17-24,26-28,31-32,45,47H,2,13,16,25,29-30H2,1,3-4H3.
What are the key properties of 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine has a molecular weight of 694.99 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-2-ethenyl-3-prop-1-enylcyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine is sourced from PubChem (CID 90702964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).