10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine

C60H42N2S2 — CID 89111231

IUPAC10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine
SMILESC1=CC2=CC=C(c3c4cc(N5c6ccccc6Sc6ccccc65)ccc4c(-c4ccc(-c5ccccc5)cc4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)CC2CC1
InChIInChI=1S/C60H42N2S2/c1-2-14-39(15-3-1)41-26-29-42(30-27-41)59-47-34-32-46(62-53-20-8-12-24-57(53)64-58-25-13-9-21-54(58)62)38-50(47)60(44-31-28-40-16-4-5-17-43(40)36-44)48-35-33-45(37-49(48)59)61-51-18-6-10-22-55(51)63-56-23-11-7-19-52(56)61/h1-4,6-16,18-35,37-38,43H,5,17,36H2
InChIKeyXJBOBBVRNHUZBP-UHFFFAOYSA-N
MW855.14 g/mol
LogP17.88
Rot. Bonds5

About 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine

10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine (PubChem CID 89111231) has the molecular formula C60H42N2S2 and a molecular weight of 855.14 g/mol. Its IUPAC name is 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine.

Molecular Properties

Compound Name10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine
PubChem CID89111231
Molecular FormulaC60H42N2S2
Molecular Weight855.14 g/mol
Exact Mass854.28
IUPAC Name10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine
SMILESC1=CC2=CC=C(c3c4cc(N5c6ccccc6Sc6ccccc65)ccc4c(-c4ccc(-c5ccccc5)cc4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)CC2CC1
InChIInChI=1S/C60H42N2S2/c1-2-14-39(15-3-1)41-26-29-42(30-27-41)59-47-34-32-46(62-53-20-8-12-24-57(53)64-58-25-13-9-21-54(58)62)38-50(47)60(44-31-28-40-16-4-5-17-43(40)36-44)48-35-33-45(37-49(48)59)61-51-18-6-10-22-55(51)63-56-23-11-7-19-52(56)61/h1-4,6-16,18-35,37-38,43H,5,17,36H2
InChIKeyXJBOBBVRNHUZBP-UHFFFAOYSA-N
XLogP17.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[9-(4-naphthalen-1-ylphenyl)-6-phenothiazin-10-yl-10-phenylanthracen-2-yl]phenothiazine
CID 59220211
10-[9-(4-methylphenyl)-10-naphthalen-1-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220855
9-(4a,8a-dihydronaphthalen-1-yl)-10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracene
CID 123320771
3-[4-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]pyridine
CID 170044712
10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851
10-(7-phenoxazin-10-yl-9,10-diphenylanthracen-2-yl)phenoxazine
CID 59220139
10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
11-[9-(4-naphthalen-2-ylphenyl)-10-phenyl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89111113
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9,10-diphenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 59220362
10-[9-(3,4-dimethylphenyl)-10-naphthalen-1-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220925
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
CID 134475869

Frequently Asked Questions

What is the IUPAC name of 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine?
The IUPAC name of 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine (CID 89111231) is 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine.
What is the SMILES notation for 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine?
The canonical SMILES for 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine is C1=CC2=CC=C(c3c4cc(N5c6ccccc6Sc6ccccc65)ccc4c(-c4ccc(-c5ccccc5)cc4)c4cc(N5c6ccccc6Sc6ccccc65)ccc34)CC2CC1.
What is the InChIKey of 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine?
The InChIKey is XJBOBBVRNHUZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2S2/c1-2-14-39(15-3-1)41-26-29-42(30-27-41)59-47-34-32-46(62-53-20-8-12-24-57(53)64-58-25-13-9-21-54(58)62)38-50(47)60(44-31-28-40-16-4-5-17-43(40)36-44)48-35-33-45(37-49(48)59)61-51-18-6-10-22-55(51)63-56-23-11-7-19-52(56)61/h1-4,6-16,18-35,37-38,43H,5,17,36H2.
What are the key properties of 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine?
10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine has a molecular weight of 855.14 g/mol, XLogP of 17.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-6-phenothiazin-10-yl-10-(4-phenylphenyl)anthracen-2-yl]phenothiazine is sourced from PubChem (CID 89111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).