10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine

C42H29NS — CID 170402986

IUPAC10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine
SMILESC1=c2c(c3cc(-c4cccc(-c5cccc(N6c7ccccc7Sc7ccccc76)c5)c4)ccc3c3ccccc23)=CCC1
InChIInChI=1S/C42H29NS/c1-2-17-35-33(15-1)34-16-3-4-18-36(34)38-27-31(23-24-37(35)38)29-12-9-11-28(25-29)30-13-10-14-32(26-30)43-39-19-5-7-21-41(39)44-42-22-8-6-20-40(42)43/h1-2,5-27H,3-4H2
InChIKeyAFYNBVGQYVPXEK-UHFFFAOYSA-N
MW579.77 g/mol
LogP10.62
Rot. Bonds3

About 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine

10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine (PubChem CID 170402986) has the molecular formula C42H29NS and a molecular weight of 579.77 g/mol. Its IUPAC name is 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine
PubChem CID170402986
Molecular FormulaC42H29NS
Molecular Weight579.77 g/mol
Exact Mass579.20
IUPAC Name10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine
SMILESC1=c2c(c3cc(-c4cccc(-c5cccc(N6c7ccccc7Sc7ccccc76)c5)c4)ccc3c3ccccc23)=CCC1
InChIInChI=1S/C42H29NS/c1-2-17-35-33(15-1)34-16-3-4-18-36(34)38-27-31(23-24-37(35)38)29-12-9-11-28(25-29)30-13-10-14-32(26-30)43-39-19-5-7-21-41(39)44-42-22-8-6-20-40(42)43/h1-2,5-27H,3-4H2
InChIKeyAFYNBVGQYVPXEK-UHFFFAOYSA-N
XLogP10.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
CID 134475869
10-(3-pyridin-2-yl-5-triphenylen-2-ylphenyl)phenothiazine
CID 89368097
10-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]phenothiazine
CID 134476408
2-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167132031
10-phenyl-3-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenothiazine
CID 134476436
10-[3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]phenothiazine
CID 156551092
10-(9,9-diphenyl-7-triphenylen-2-ylfluoren-2-yl)phenothiazine
CID 89368090
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
10-[4-[6-(4-phenothiazin-10-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenothiazine
CID 137467162
3-[3-(3-phenothiazin-10-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146542766
10-[9-(4-naphthalen-1-ylphenyl)-6-phenothiazin-10-yl-10-phenylanthracen-2-yl]phenothiazine
CID 59220211
4-(3-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146542786

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine?
The IUPAC name of 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine (CID 170402986) is 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine?
The canonical SMILES for 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine is C1=c2c(c3cc(-c4cccc(-c5cccc(N6c7ccccc7Sc7ccccc76)c5)c4)ccc3c3ccccc23)=CCC1.
What is the InChIKey of 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine?
The InChIKey is AFYNBVGQYVPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NS/c1-2-17-35-33(15-1)34-16-3-4-18-36(34)38-27-31(23-24-37(35)38)29-12-9-11-28(25-29)30-13-10-14-32(26-30)43-39-19-5-7-21-41(39)44-42-22-8-6-20-40(42)43/h1-2,5-27H,3-4H2.
What are the key properties of 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine?
10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine has a molecular weight of 579.77 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine is sourced from PubChem (CID 170402986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).