9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole

C57H34N4OS — CID 161300621

IUPAC9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)cc4c3sc3ccc5c6ccccc6oc5c34)n2)cc1
InChIInChI=1S/C57H34N4OS/c1-3-15-35(16-4-1)55-58-56(36-17-5-2-6-18-36)60-57(59-55)47-34-40(33-46-52-51(63-54(46)47)30-29-45-44-25-9-12-28-50(44)62-53(45)52)38-20-13-19-37(31-38)39-21-14-22-41(32-39)61-48-26-10-7-23-42(48)43-24-8-11-27-49(43)61/h1-34H
InChIKeyLCFJGKBLNSQPMQ-UHFFFAOYSA-N
MW822.99 g/mol
LogP15.57
Rot. Bonds6

About 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole

9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole (PubChem CID 161300621) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole
PubChem CID161300621
Molecular FormulaC57H34N4OS
Molecular Weight822.99 g/mol
Exact Mass822.25
IUPAC Name9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)cc4c3sc3ccc5c6ccccc6oc5c34)n2)cc1
InChIInChI=1S/C57H34N4OS/c1-3-15-35(16-4-1)55-58-56(36-17-5-2-6-18-36)60-57(59-55)47-34-40(33-46-52-51(63-54(46)47)30-29-45-44-25-9-12-28-50(44)62-53(45)52)38-20-13-19-37(31-38)39-21-14-22-41(32-39)61-48-26-10-7-23-42(48)43-24-8-11-27-49(43)61/h1-34H
InChIKeyLCFJGKBLNSQPMQ-UHFFFAOYSA-N
XLogP15.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.99
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole with MolForge

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Related Compounds

9-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 147946042
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]carbazole
CID 146294747
9-[4-(5-carbazol-9-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole;9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 158164739
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 130265722
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl)-4,6-diphenyl-1,3,5-triazine
CID 161097020
9-[7-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole;9-[7-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole;9-[7-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 157083230
9-[3-carbazol-9-yl-5-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]carbazole;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 161457471
2-[9-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 168768047
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;9-[2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole
CID 158185166
3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 168768428
9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl]carbazole
CID 146664243
12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166953083

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole (CID 161300621) is 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)cc4c3sc3ccc5c6ccccc6oc5c34)n2)cc1.
What is the InChIKey of 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole?
The InChIKey is LCFJGKBLNSQPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-3-15-35(16-4-1)55-58-56(36-17-5-2-6-18-36)60-57(59-55)47-34-40(33-46-52-51(63-54(46)47)30-29-45-44-25-9-12-28-50(44)62-53(45)52)38-20-13-19-37(31-38)39-21-14-22-41(32-39)61-48-26-10-7-23-42(48)43-24-8-11-27-49(43)61/h1-34H.
What are the key properties of 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole?
9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole has a molecular weight of 822.99 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 161300621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).