10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane

C51H36N2S2 — CID 145291043

IUPAC10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane
SMILESCC.c1cc2c(cc#1)N(c1ccc3c(c1)C1(c4ccccc4-3)c3ccccc3-c3c(N4C5=C(CCC=C5)Sc5ccccc54)cccc31)c1ccccc1S2
InChIInChI=1S/C49H30N2S2.C2H6/c1-3-16-35-32(14-1)33-29-28-31(50-39-19-5-9-24-44(39)52-45-25-10-6-20-40(45)50)30-38(33)49(35)36-17-4-2-15-34(36)48-37(49)18-13-23-43(48)51-41-21-7-11-26-46(41)53-47-27-12-8-22-42(47)51;1-2/h1-5,7-9,11,13-26,28-30H,12,27H2;1-2H3
InChIKeyMQGJUDFOJHNMAD-UHFFFAOYSA-N
MW741.00 g/mol
LogP14.40
Rot. Bonds2

About 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane

10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane (PubChem CID 145291043) has the molecular formula C51H36N2S2 and a molecular weight of 741.00 g/mol. Its IUPAC name is 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane.

Molecular Properties

Compound Name10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane
PubChem CID145291043
Molecular FormulaC51H36N2S2
Molecular Weight741.00 g/mol
Exact Mass740.23
IUPAC Name10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane
SMILESCC.c1cc2c(cc#1)N(c1ccc3c(c1)C1(c4ccccc4-3)c3ccccc3-c3c(N4C5=C(CCC=C5)Sc5ccccc54)cccc31)c1ccccc1S2
InChIInChI=1S/C49H30N2S2.C2H6/c1-3-16-35-32(14-1)33-29-28-31(50-39-19-5-9-24-44(39)52-45-25-10-6-20-40(45)50)30-38(33)49(35)36-17-4-2-15-34(36)48-37(49)18-13-23-43(48)51-41-21-7-11-26-46(41)53-47-27-12-8-22-42(47)51;1-2/h1-5,7-9,11,13-26,28-30H,12,27H2;1-2H3
InChIKeyMQGJUDFOJHNMAD-UHFFFAOYSA-N
XLogP14.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.00
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(2'-phenothiazin-10-yl-9,9'-spirobi[fluorene]-4-yl)phenothiazine
CID 140915422
4-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-phenylaniline
CID 145290995
10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)
CID 145125760
10-[2'-(9H-thioxanthen-9-yl)-9,9'-spirobi[fluorene]-4-yl]phenothiazine
CID 167176513
10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine
CID 89111220
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
14-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130262419
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
CID 89111120
10-[7-[(E)-2-(9,9-diphenylfluoren-4-yl)ethenyl]-9,9-diethylfluoren-2-yl]phenothiazine
CID 89074953
10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
4-phenothiazin-10-yl-N-(2-phenylsulfanylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 163516802

Frequently Asked Questions

What is the IUPAC name of 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane?
The IUPAC name of 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane (CID 145291043) is 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane.
What is the SMILES notation for 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane?
The canonical SMILES for 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane is CC.c1cc2c(cc#1)N(c1ccc3c(c1)C1(c4ccccc4-3)c3ccccc3-c3c(N4C5=C(CCC=C5)Sc5ccccc54)cccc31)c1ccccc1S2.
What is the InChIKey of 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane?
The InChIKey is MQGJUDFOJHNMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S2.C2H6/c1-3-16-35-32(14-1)33-29-28-31(50-39-19-5-9-24-44(39)52-45-25-10-6-20-40(45)50)30-38(33)49(35)36-17-4-2-15-34(36)48-37(49)18-13-23-43(48)51-41-21-7-11-26-46(41)53-47-27-12-8-22-42(47)51;1-2/h1-5,7-9,11,13-26,28-30H,12,27H2;1-2H3.
What are the key properties of 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane?
10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane has a molecular weight of 741.00 g/mol, XLogP of 14.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3,4-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-7,8-didehydrophenothiazine;ethane is sourced from PubChem (CID 145291043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).