4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

C238H143N21OS3 — CID 157309657

IUPAC4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)ncnc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4sc4ccc(-n6c7ccccc7c7ccccc76)cc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccc(-c8ncnc9c8oc8ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc89)cc7)cc6)c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ncnc7c6sc6ccc(-n8c9ccccc9c9ccccc98)cc67)c5c4)ccc32)cc1
InChIInChI=1S/C70H42N6S.C64H39N5O.2C52H31N5S/c1-3-15-47(16-4-1)73-59-23-11-7-19-50(59)54-37-43(27-32-63(54)73)45-29-34-65-56(39-45)52-21-9-13-25-61(52)75(65)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-10-22-53(62)57-40-46(30-35-66(57)76)44-28-33-64-55(38-44)51-20-8-12-24-60(51)74(64)48-17-5-2-6-18-48;1-2-12-45(13-3-1)67-58-21-11-7-17-51(58)53-36-43(29-34-59(53)67)44-28-33-52-50-16-6-8-18-55(50)68(60(52)37-44)46-30-26-41(27-31-46)40-22-24-42(25-23-40)62-64-63(66-39-65-62)54-38-47(32-35-61(54)70-64)69-56-19-9-4-14-48(56)49-15-5-10-20-57(49)69;1-2-12-34(13-3-1)55-45-20-10-7-17-39(45)41-28-32(23-26-47(41)55)33-22-25-40-38-16-6-11-21-46(38)57(48(40)29-33)52-51-50(53-31-54-52)42-30-35(24-27-49(42)58-51)56-43-18-8-4-14-36(43)37-15-5-9-19-44(37)56;1-2-12-34(13-3-1)55-45-20-10-6-16-38(45)40-28-32(22-25-47(40)55)33-23-26-48-41(29-33)39-17-7-11-21-46(39)57(48)52-51-50(53-31-54-52)42-30-35(24-27-49(42)58-51)56-43-18-8-4-14-36(43)37-15-5-9-19-44(37)56/h1-42H;1-39H;2*1-31H
InChIKeyBCWVGKUWMAKICJ-UHFFFAOYSA-N
MW3409.11 g/mol
LogP62.84
Rot. Bonds20

About 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 157309657) has the molecular formula C238H143N21OS3 and a molecular weight of 3409.11 g/mol. Its IUPAC name is 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID157309657
Molecular FormulaC238H143N21OS3
Molecular Weight3409.11 g/mol
Exact Mass3406.09
IUPAC Name4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)ncnc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4sc4ccc(-n6c7ccccc7c7ccccc76)cc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccc(-c8ncnc9c8oc8ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc89)cc7)cc6)c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ncnc7c6sc6ccc(-n8c9ccccc9c9ccccc98)cc67)c5c4)ccc32)cc1
InChIInChI=1S/C70H42N6S.C64H39N5O.2C52H31N5S/c1-3-15-47(16-4-1)73-59-23-11-7-19-50(59)54-37-43(27-32-63(54)73)45-29-34-65-56(39-45)52-21-9-13-25-61(52)75(65)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-10-22-53(62)57-40-46(30-35-66(57)76)44-28-33-64-55(38-44)51-20-8-12-24-60(51)74(64)48-17-5-2-6-18-48;1-2-12-45(13-3-1)67-58-21-11-7-17-51(58)53-36-43(29-34-59(53)67)44-28-33-52-50-16-6-8-18-55(50)68(60(52)37-44)46-30-26-41(27-31-46)40-22-24-42(25-23-40)62-64-63(66-39-65-62)54-38-47(32-35-61(54)70-64)69-56-19-9-4-14-48(56)49-15-5-10-20-57(49)69;1-2-12-34(13-3-1)55-45-20-10-7-17-39(45)41-28-32(23-26-47(41)55)33-22-25-40-38-16-6-11-21-46(38)57(48(40)29-33)52-51-50(53-31-54-52)42-30-35(24-27-49(42)58-51)56-43-18-8-4-14-36(43)37-15-5-9-19-44(37)56;1-2-12-34(13-3-1)55-45-20-10-6-16-38(45)40-28-32(22-25-47(40)55)33-23-26-48-41(29-33)39-17-7-11-21-46(39)57(48)52-51-50(53-31-54-52)42-30-35(24-27-49(42)58-51)56-43-18-8-4-14-36(43)37-15-5-9-19-44(37)56/h1-42H;1-39H;2*1-31H
InChIKeyBCWVGKUWMAKICJ-UHFFFAOYSA-N
XLogP62.84
TPSA180.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms263
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003409.11
LogP ≤ 562.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 157309657) is 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6c(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccccc9)ccc87)ncnc6c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncnc5c4sc4ccc(-n6c7ccccc7c7ccccc76)cc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccc(-c8ncnc9c8oc8ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc89)cc7)cc6)c5c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ncnc7c6sc6ccc(-n8c9ccccc9c9ccccc98)cc67)c5c4)ccc32)cc1.
What is the InChIKey of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BCWVGKUWMAKICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N6S.C64H39N5O.2C52H31N5S/c1-3-15-47(16-4-1)73-59-23-11-7-19-50(59)54-37-43(27-32-63(54)73)45-29-34-65-56(39-45)52-21-9-13-25-61(52)75(65)49-31-36-67-58(41-49)68-69(77-67)70(72-42-71-68)76-62-26-14-10-22-53(62)57-40-46(30-35-66(57)76)44-28-33-64-55(38-44)51-20-8-12-24-60(51)74(64)48-17-5-2-6-18-48;1-2-12-45(13-3-1)67-58-21-11-7-17-51(58)53-36-43(29-34-59(53)67)44-28-33-52-50-16-6-8-18-55(50)68(60(52)37-44)46-30-26-41(27-31-46)40-22-24-42(25-23-40)62-64-63(66-39-65-62)54-38-47(32-35-61(54)70-64)69-56-19-9-4-14-48(56)49-15-5-10-20-57(49)69;1-2-12-34(13-3-1)55-45-20-10-7-17-39(45)41-28-32(23-26-47(41)55)33-22-25-40-38-16-6-11-21-46(38)57(48(40)29-33)52-51-50(53-31-54-52)42-30-35(24-27-49(42)58-51)56-43-18-8-4-14-36(43)37-15-5-9-19-44(37)56;1-2-12-34(13-3-1)55-45-20-10-6-16-38(45)40-28-32(22-25-47(40)55)33-23-26-48-41(29-33)39-17-7-11-21-46(39)57(48)52-51-50(53-31-54-52)42-30-35(24-27-49(42)58-51)56-43-18-8-4-14-36(43)37-15-5-9-19-44(37)56/h1-42H;1-39H;2*1-31H.
What are the key properties of 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 3409.11 g/mol, XLogP of 62.84, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;8-carbazol-9-yl-4-[4-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 157309657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).