benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene

C46H39NS — CID 144705008

IUPACbenzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1ccccc1-c1ccc2c3c4sc5ccccc5c4ccc3n(-c3ccccc3)c2c1C.c1ccccc1
InChIInChI=1S/C32H23NS.C8H10.C6H6/c1-20-10-6-7-13-23(20)24-16-17-27-30-28(33(31(27)21(24)2)22-11-4-3-5-12-22)19-18-26-25-14-8-9-15-29(25)34-32(26)30;1-7-3-5-8(2)6-4-7;1-2-4-6-5-3-1/h3-19H,1-2H3;3-6H,1-2H3;1-6H
InChIKeyMAKKWHWOCKQAAF-UHFFFAOYSA-N
MW637.89 g/mol
LogP13.43
Rot. Bonds2

About benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene

benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene (PubChem CID 144705008) has the molecular formula C46H39NS and a molecular weight of 637.89 g/mol. Its IUPAC name is benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene.

Molecular Properties

Compound Namebenzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene
PubChem CID144705008
Molecular FormulaC46H39NS
Molecular Weight637.89 g/mol
Exact Mass637.28
IUPAC Namebenzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1ccccc1-c1ccc2c3c4sc5ccccc5c4ccc3n(-c3ccccc3)c2c1C.c1ccccc1
InChIInChI=1S/C32H23NS.C8H10.C6H6/c1-20-10-6-7-13-23(20)24-16-17-27-30-28(33(31(27)21(24)2)22-11-4-3-5-12-22)19-18-26-25-14-8-9-15-29(25)34-32(26)30;1-7-3-5-8(2)6-4-7;1-2-4-6-5-3-1/h3-19H,1-2H3;3-6H,1-2H3;1-6H
InChIKeyMAKKWHWOCKQAAF-UHFFFAOYSA-N
XLogP13.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethenyl-4-methyl-1-[(Z)-prop-1-enyl]benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 144705050
16-methyl-17-(2-methylphenyl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene;1-methylnaphthalene
CID 144705198
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
4-[2-(2-methylphenyl)phenyl]dibenzothiophene;4-(3-methyl-2-phenylphenyl)dibenzothiophene;1-[2-(2-methylphenyl)phenyl]-9-phenylcarbazole;1-(3-methyl-2-phenylphenyl)-9-phenylcarbazole
CID 162176901
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
N-[1-[4-[3-methyl-2-(2-methylphenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]ethenyl]methanimine
CID 144705147
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
3-(4-bromophenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 89448363
5-(5'-phenylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-3'-yl)-[1]benzothiolo[3,2-c]carbazole
CID 90057155
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
N,5-diphenyl-N-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 89448189

Frequently Asked Questions

What is the IUPAC name of benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene?
The IUPAC name of benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene (CID 144705008) is benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene.
What is the SMILES notation for benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene?
The canonical SMILES for benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene is Cc1ccc(C)cc1.Cc1ccccc1-c1ccc2c3c4sc5ccccc5c4ccc3n(-c3ccccc3)c2c1C.c1ccccc1.
What is the InChIKey of benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene?
The InChIKey is MAKKWHWOCKQAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NS.C8H10.C6H6/c1-20-10-6-7-13-23(20)24-16-17-27-30-28(33(31(27)21(24)2)22-11-4-3-5-12-22)19-18-26-25-14-8-9-15-29(25)34-32(26)30;1-7-3-5-8(2)6-4-7;1-2-4-6-5-3-1/h3-19H,1-2H3;3-6H,1-2H3;1-6H.
What are the key properties of benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene?
benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene has a molecular weight of 637.89 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-methyl-3-(2-methylphenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;1,4-xylene is sourced from PubChem (CID 144705008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).