10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine

C62H45N3S2 — CID 89111220

IUPAC10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)Sc6ccccc65)ccc4c(-c4nccc5ccccc45)c4cc(N5C6=C(C=CCC6)Sc6ccccc65)ccc34)cc21
InChIInChI=1S/C62H45N3S2/c1-62(2)49-18-6-5-17-43(49)44-30-27-39(35-50(44)62)59-45-31-28-41(65-53-21-9-13-25-57(53)67-58-26-14-10-22-54(58)65)37-48(45)60(61-42-16-4-3-15-38(42)33-34-63-61)46-32-29-40(36-47(46)59)64-51-19-7-11-23-55(51)66-56-24-12-8-20-52(56)64/h3-9,11,13-21,23,25-37H,10,12,22,24H2,1-2H3
InChIKeyOULKQCHAFBHJFK-UHFFFAOYSA-N
MW896.20 g/mol
LogP17.79
Rot. Bonds4

About 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine

10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine (PubChem CID 89111220) has the molecular formula C62H45N3S2 and a molecular weight of 896.20 g/mol. Its IUPAC name is 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine.

Molecular Properties

Compound Name10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine
PubChem CID89111220
Molecular FormulaC62H45N3S2
Molecular Weight896.20 g/mol
Exact Mass895.31
IUPAC Name10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)Sc6ccccc65)ccc4c(-c4nccc5ccccc45)c4cc(N5C6=C(C=CCC6)Sc6ccccc65)ccc34)cc21
InChIInChI=1S/C62H45N3S2/c1-62(2)49-18-6-5-17-43(49)44-30-27-39(35-50(44)62)59-45-31-28-41(65-53-21-9-13-25-57(53)67-58-26-14-10-22-54(58)65)37-48(45)60(61-42-16-4-3-15-38(42)33-34-63-61)46-32-29-40(36-47(46)59)64-51-19-7-11-23-55(51)66-56-24-12-8-20-52(56)64/h3-9,11,13-21,23,25-37H,10,12,22,24H2,1-2H3
InChIKeyOULKQCHAFBHJFK-UHFFFAOYSA-N
XLogP17.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.20
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
10-[9-(9,9-dimethylfluoren-2-yl)-6-phenothiazin-10-yl-10-pyridin-2-ylanthracen-2-yl]-3,4-dihydrophenoxazine
CID 89111120
5-[9,10-bis(9,9-dimethylfluoren-2-yl)-6-(10-methyl-1,2-dihydrophenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89111108
11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89110850
10-[6-(1,2-dihydrophenoxazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-(3-naphthalen-1-ylphenyl)anthracen-2-yl]phenoxazine
CID 89111126
5-[9,10-di(isoquinolin-1-yl)-6-(10-methyl-1,2-dihydrophenazin-5-yl)anthracen-2-yl]-10-methylphenazine
CID 89110896
10-[4-[3-[2-[4-(3,4-dihydrophenothiazin-10-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]phenothiazine;bis(prop-1-ene)
CID 145125760
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
2-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenothiazine
CID 59196364
10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851
10-[6-(4,9-dihydro-3H-acridin-10-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-9H-acridine
CID 89000018

Frequently Asked Questions

What is the IUPAC name of 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine?
The IUPAC name of 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine (CID 89111220) is 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine.
What is the SMILES notation for 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine?
The canonical SMILES for 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)Sc6ccccc65)ccc4c(-c4nccc5ccccc45)c4cc(N5C6=C(C=CCC6)Sc6ccccc65)ccc34)cc21.
What is the InChIKey of 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine?
The InChIKey is OULKQCHAFBHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45N3S2/c1-62(2)49-18-6-5-17-43(49)44-30-27-39(35-50(44)62)59-45-31-28-41(65-53-21-9-13-25-57(53)67-58-26-14-10-22-54(58)65)37-48(45)60(61-42-16-4-3-15-38(42)33-34-63-61)46-32-29-40(36-47(46)59)64-51-19-7-11-23-55(51)66-56-24-12-8-20-52(56)64/h3-9,11,13-21,23,25-37H,10,12,22,24H2,1-2H3.
What are the key properties of 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine?
10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine has a molecular weight of 896.20 g/mol, XLogP of 17.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-(1,2-dihydrophenothiazin-10-yl)-9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-ylanthracen-2-yl]-3,4-dihydrophenothiazine is sourced from PubChem (CID 89111220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).