2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine

C49H29N3S3 — CID 146533991

IUPAC2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
SMILESCc1ccc2sc3cc(-c4ccc5c(c4)N(c4ccc(-c6nc(-c7cc8cccc9ccc%10cccc7c%10c98)ns6)cc4)c4ccccc4S5)ccc3c2c1
InChIInChI=1S/C49H29N3S3/c1-28-12-22-42-38(24-28)36-21-17-33(27-45(36)53-42)32-18-23-44-41(26-32)52(40-10-2-3-11-43(40)54-44)35-19-15-31(16-20-35)49-50-48(51-55-49)39-25-34-8-4-6-29-13-14-30-7-5-9-37(39)47(30)46(29)34/h2-27H,1H3
InChIKeyKJXUSUJPNMVYBF-UHFFFAOYSA-N
MW755.99 g/mol
LogP15.05
Rot. Bonds4

About 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine

2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine (PubChem CID 146533991) has the molecular formula C49H29N3S3 and a molecular weight of 755.99 g/mol. Its IUPAC name is 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine.

Molecular Properties

Compound Name2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
PubChem CID146533991
Molecular FormulaC49H29N3S3
Molecular Weight755.99 g/mol
Exact Mass755.15
IUPAC Name2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
SMILESCc1ccc2sc3cc(-c4ccc5c(c4)N(c4ccc(-c6nc(-c7cc8cccc9ccc%10cccc7c%10c98)ns6)cc4)c4ccccc4S5)ccc3c2c1
InChIInChI=1S/C49H29N3S3/c1-28-12-22-42-38(24-28)36-21-17-33(27-45(36)53-42)32-18-23-44-41(26-32)52(40-10-2-3-11-43(40)54-44)35-19-15-31(16-20-35)49-50-48(51-55-49)39-25-34-8-4-6-29-13-14-30-7-5-9-37(39)47(30)46(29)34/h2-27H,1H3
InChIKeyKJXUSUJPNMVYBF-UHFFFAOYSA-N
XLogP15.05
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine
CID 146533656
10-[4-(5-dibenzothiophen-3-yl-1,2,4-thiadiazol-3-yl)phenyl]-3-naphthalen-2-ylphenoxazine
CID 146533946
9-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-3,6-dimethylcarbazole
CID 163823418
10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
CID 146511399
3-pyren-1-yldibenzothiophene
CID 139479782
3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine
CID 146533825
10-[9-(4-methylphenyl)-10-naphthalen-1-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220855
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
10-phenyl-4-(5-triphenylen-1-yl-1,2,4-thiadiazol-3-yl)phenothiazine
CID 146533608
4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177297928

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine?
The IUPAC name of 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine (CID 146533991) is 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine.
What is the SMILES notation for 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine?
The canonical SMILES for 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine is Cc1ccc2sc3cc(-c4ccc5c(c4)N(c4ccc(-c6nc(-c7cc8cccc9ccc%10cccc7c%10c98)ns6)cc4)c4ccccc4S5)ccc3c2c1.
What is the InChIKey of 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine?
The InChIKey is KJXUSUJPNMVYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S3/c1-28-12-22-42-38(24-28)36-21-17-33(27-45(36)53-42)32-18-23-44-41(26-32)52(40-10-2-3-11-43(40)54-44)35-19-15-31(16-20-35)49-50-48(51-55-49)39-25-34-8-4-6-29-13-14-30-7-5-9-37(39)47(30)46(29)34/h2-27H,1H3.
What are the key properties of 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine?
2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine has a molecular weight of 755.99 g/mol, XLogP of 15.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine is sourced from PubChem (CID 146533991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).