4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C33H20BrNS — CID 139513192

IUPAC4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4cccc6ccnc(c46)S5)cc3)cc2)cc1
InChIInChI=1S/C33H20BrNS/c34-28-15-12-24(13-16-28)23-6-4-21(5-7-23)22-8-10-25(11-9-22)27-14-17-31-30(20-27)29-3-1-2-26-18-19-35-33(36-31)32(26)29/h1-20H
InChIKeyCLYOZGKVDXJYEN-UHFFFAOYSA-N
MW542.50 g/mol
LogP10.13
Rot. Bonds3

About 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 139513192) has the molecular formula C33H20BrNS and a molecular weight of 542.50 g/mol. Its IUPAC name is 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID139513192
Molecular FormulaC33H20BrNS
Molecular Weight542.50 g/mol
Exact Mass541.05
IUPAC Name4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESBrc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4cccc6ccnc(c46)S5)cc3)cc2)cc1
InChIInChI=1S/C33H20BrNS/c34-28-15-12-24(13-16-28)23-6-4-21(5-7-23)22-8-10-25(11-9-22)27-14-17-31-30(20-27)29-3-1-2-26-18-19-35-33(36-31)32(26)29/h1-20H
InChIKeyCLYOZGKVDXJYEN-UHFFFAOYSA-N
XLogP10.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Related Compounds

4-(3-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532985
4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532837
4-bromo-8-thia-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 139513221
15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 145354005
2-(4-bromophenyl)spiro[fluorene-9,2'-tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene]
CID 129087141
16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 153344895
4-[5-[4-(3,4-diphenylphenyl)phenyl]thiophen-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177298978
3-[3-(4-bromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621656
4,5-bis(4-bromophenyl)acridine
CID 619239
4-(4-bromophenyl)-8-naphthalen-2-yl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532980
12-[4-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 170044952
9-phenyl-1-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazole
CID 177127872

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 139513192) is 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Brc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)-c4cccc6ccnc(c46)S5)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is CLYOZGKVDXJYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrNS/c34-28-15-12-24(13-16-28)23-6-4-21(5-7-23)22-8-10-25(11-9-22)27-14-17-31-30(20-27)29-3-1-2-26-18-19-35-33(36-31)32(26)29/h1-20H.
What are the key properties of 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 542.50 g/mol, XLogP of 10.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 139513192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).