[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone

C75H48N2OS2 — CID 58084727

IUPAC[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
SMILESO=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-2)c2cc(N3c4ccccc4SC4C=CC=CC43)ccc2-c2ccc(N3c4ccccc4SC4C=CC=CC43)cc21
InChIInChI=1S/C75H48N2OS2/c78-73(45-33-37-53-51-19-3-7-23-59(51)74(61(53)41-45)57-21-5-1-17-49(57)50-18-2-6-22-58(50)74)46-34-38-54-52-20-4-8-24-60(52)75(62(54)42-46)63-43-47(76-65-25-9-13-29-69(65)79-70-30-14-10-26-66(70)76)35-39-55(63)56-40-36-48(44-64(56)75)77-67-27-11-15-31-71(67)80-72-32-16-12-28-68(72)77/h1-44,65,67,69,71H
InChIKeyUYBVSFBTNJLEAU-UHFFFAOYSA-N
MW1057.36 g/mol
LogP17.82
Rot. Bonds4

About [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone

[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (PubChem CID 58084727) has the molecular formula C75H48N2OS2 and a molecular weight of 1057.36 g/mol. Its IUPAC name is [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.

Molecular Properties

Compound Name[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
PubChem CID58084727
Molecular FormulaC75H48N2OS2
Molecular Weight1057.36 g/mol
Exact Mass1056.32
IUPAC Name[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
SMILESO=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-2)c2cc(N3c4ccccc4SC4C=CC=CC43)ccc2-c2ccc(N3c4ccccc4SC4C=CC=CC43)cc21
InChIInChI=1S/C75H48N2OS2/c78-73(45-33-37-53-51-19-3-7-23-59(51)74(61(53)41-45)57-21-5-1-17-49(57)50-18-2-6-22-58(50)74)46-34-38-54-52-20-4-8-24-60(52)75(62(54)42-46)63-43-47(76-65-25-9-13-29-69(65)79-70-30-14-10-26-66(70)76)35-39-55(63)56-40-36-48(44-64(56)75)77-67-27-11-15-31-71(67)80-72-32-16-12-28-68(72)77/h1-44,65,67,69,71H
InChIKeyUYBVSFBTNJLEAU-UHFFFAOYSA-N
XLogP17.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.36
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
[2',7'-di(carbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-(7'-propan-2-yl-9,9'-spirobi[fluorene]-2'-yl)methanone
CID 123664504
9H-fluoren-2-yl(9,9'-spirobi[fluorene]-2-yl)methanone
CID 146631569
1,4-bis(9,9'-spirobi[fluorene]-2-yl)but-2-ene-1,4-dione
CID 76648229
[2',7'-di(carbazol-9-yl)-7-(4-phenylbenzoyl)-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone
CID 58084748
CID 59217319
CID 59217319
1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
CID 736382
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
3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
CID 59928109
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935
bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)methanone
CID 58922078
[10,15-bis(N-phenylanilino)tetraphenylen-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 89495721

Frequently Asked Questions

What is the IUPAC name of [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The IUPAC name of [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (CID 58084727) is [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.
What is the SMILES notation for [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The canonical SMILES for [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-2)c2cc(N3c4ccccc4SC4C=CC=CC43)ccc2-c2ccc(N3c4ccccc4SC4C=CC=CC43)cc21.
What is the InChIKey of [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The InChIKey is UYBVSFBTNJLEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H48N2OS2/c78-73(45-33-37-53-51-19-3-7-23-59(51)74(61(53)41-45)57-21-5-1-17-49(57)50-18-2-6-22-58(50)74)46-34-38-54-52-20-4-8-24-60(52)75(62(54)42-46)63-43-47(76-65-25-9-13-29-69(65)79-70-30-14-10-26-66(70)76)35-39-55(63)56-40-36-48(44-64(56)75)77-67-27-11-15-31-71(67)80-72-32-16-12-28-68(72)77/h1-44,65,67,69,71H.
What are the key properties of [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
[2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone has a molecular weight of 1057.36 g/mol, XLogP of 17.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2',7'-bis(4a,10a-dihydrophenothiazin-10-yl)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is sourced from PubChem (CID 58084727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).