10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine

C50H40N2S — CID 137397008

IUPAC10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine
SMILESCC1(C)C2=C(c3ccccc31)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)C1CC=C(c3ccc(N4c5ccccc5Sc5ccccc54)cc3)C=C21
InChIInChI=1S/C50H40N2S/c1-49(2)39-15-7-5-13-35(39)36-27-26-34(30-41(36)49)52-42-28-23-32(29-38(42)47-48(52)37-14-6-8-16-40(37)50(47,3)4)31-21-24-33(25-22-31)51-43-17-9-11-19-45(43)53-46-20-12-10-18-44(46)51/h5-27,29-30,42H,28H2,1-4H3
InChIKeyGAXYTINVTVSMOX-UHFFFAOYSA-N
MW700.95 g/mol
LogP13.23
Rot. Bonds3

About 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine

10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine (PubChem CID 137397008) has the molecular formula C50H40N2S and a molecular weight of 700.95 g/mol. Its IUPAC name is 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine
PubChem CID137397008
Molecular FormulaC50H40N2S
Molecular Weight700.95 g/mol
Exact Mass700.29
IUPAC Name10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine
SMILESCC1(C)C2=C(c3ccccc31)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)C1CC=C(c3ccc(N4c5ccccc5Sc5ccccc54)cc3)C=C21
InChIInChI=1S/C50H40N2S/c1-49(2)39-15-7-5-13-35(39)36-27-26-34(30-41(36)49)52-42-28-23-32(29-38(42)47-48(52)37-14-6-8-16-40(37)50(47,3)4)31-21-24-33(25-22-31)51-43-17-9-11-19-45(43)53-46-20-12-10-18-44(46)51/h5-27,29-30,42H,28H2,1-4H3
InChIKeyGAXYTINVTVSMOX-UHFFFAOYSA-N
XLogP13.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 118528525
10-[5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-naphthalen-2-ylphenazin-2-yl]phenothiazine
CID 163451775
12,27-bis(9,9-dimethylfluoren-2-yl)-12,27-diazaheptacyclo[26.2.2.28,11.213,16.223,26.02,7.017,22]octatriaconta-1(30),2,4,6,8(38),9,11(37),13(36),14,16(35),17,19,21,23,25,28,31,33-octadecaene
CID 121263135
N,N-bis[4-[4-(4-phenothiazin-10-ylphenyl)phenyl]phenyl]-4-phenylaniline;9,9-dimethyl-N,N-bis[4-[4-(4-phenoxazin-10-ylphenyl)phenyl]phenyl]fluoren-2-amine
CID 162159610
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
3,7-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,9a-dihydroanthracene-9,10-dione
CID 163664689
10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071852
10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851
10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine
CID 70930468
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
3-[9-(9,9-dimethylfluoren-3-yl)carbazol-3-yl]-10-phenylphenothiazine
CID 134475698
2-[3-(9,9-dimethylacridin-10-yl)-5-phenothiazin-10-ylphenyl]isoindole-1,3-dione
CID 130395532

Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine?
The IUPAC name of 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine (CID 137397008) is 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine.
What is the SMILES notation for 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine?
The canonical SMILES for 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine is CC1(C)C2=C(c3ccccc31)N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)C1CC=C(c3ccc(N4c5ccccc5Sc5ccccc54)cc3)C=C21.
What is the InChIKey of 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine?
The InChIKey is GAXYTINVTVSMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2S/c1-49(2)39-15-7-5-13-35(39)36-27-26-34(30-41(36)49)52-42-28-23-32(29-38(42)47-48(52)37-14-6-8-16-40(37)50(47,3)4)31-21-24-33(25-22-31)51-43-17-9-11-19-45(43)53-46-20-12-10-18-44(46)51/h5-27,29-30,42H,28H2,1-4H3.
What are the key properties of 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine?
10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine has a molecular weight of 700.95 g/mol, XLogP of 13.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-5a,6-dihydroindeno[1,2-b]indol-8-yl]phenyl]phenothiazine is sourced from PubChem (CID 137397008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).