4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C184H128N8S2 — CID 157358155

IUPAC4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(C(C)(C)C)cc7)cc6c6nc7c(-c8cccc9c8-c8ccccc8C9(C)C)sc(-c8cccc9c8-c8ccccc8C9(C)C)c7nc6c5c4)ccc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(-n8c9ccccc9c9ccccc98)ccc7c7ccc(-n8c9ccccc9c9ccccc98)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C92H56N4S.C92H72N4S/c1-5-27-57(28-6-1)91(58-29-7-2-8-30-58)75-43-19-13-39-69(75)83-71(41-25-45-77(83)91)89-87-88(90(97-89)72-42-26-46-78-84(72)70-40-14-20-44-76(70)92(78,59-31-9-3-10-32-59)60-33-11-4-12-34-60)94-86-74-56-62(96-81-49-23-17-37-67(81)68-38-18-24-50-82(68)96)52-54-64(74)63-53-51-61(55-73(63)85(86)93-87)95-79-47-21-15-35-65(79)66-36-16-22-48-80(66)95;1-89(2,3)57-37-41-59(42-38-57)95-77-31-17-13-21-63(77)69-49-55(35-47-79(69)95)53-33-45-61-62-46-34-54(56-36-48-80-70(50-56)64-22-14-18-32-78(64)96(80)60-43-39-58(40-44-60)90(4,5)6)52-72(62)84-83(71(61)51-53)93-85-86(94-84)88(68-26-20-30-76-82(68)66-24-12-16-28-74(66)92(76,9)10)97-87(85)67-25-19-29-75-81(67)65-23-11-15-27-73(65)91(75,7)8/h1-56H;11-52H,1-10H3
InChIKeyBIIFSAJNDGCGNL-UHFFFAOYSA-N
MW2515.24 g/mol
LogP48.63
Rot. Bonds14

About 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 157358155) has the molecular formula C184H128N8S2 and a molecular weight of 2515.24 g/mol. Its IUPAC name is 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID157358155
Molecular FormulaC184H128N8S2
Molecular Weight2515.24 g/mol
Exact Mass2512.97
IUPAC Name4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(C(C)(C)C)cc7)cc6c6nc7c(-c8cccc9c8-c8ccccc8C9(C)C)sc(-c8cccc9c8-c8ccccc8C9(C)C)c7nc6c5c4)ccc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(-n8c9ccccc9c9ccccc98)ccc7c7ccc(-n8c9ccccc9c9ccccc98)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C92H56N4S.C92H72N4S/c1-5-27-57(28-6-1)91(58-29-7-2-8-30-58)75-43-19-13-39-69(75)83-71(41-25-45-77(83)91)89-87-88(90(97-89)72-42-26-46-78-84(72)70-40-14-20-44-76(70)92(78,59-31-9-3-10-32-59)60-33-11-4-12-34-60)94-86-74-56-62(96-81-49-23-17-37-67(81)68-38-18-24-50-82(68)96)52-54-64(74)63-53-51-61(55-73(63)85(86)93-87)95-79-47-21-15-35-65(79)66-36-16-22-48-80(66)95;1-89(2,3)57-37-41-59(42-38-57)95-77-31-17-13-21-63(77)69-49-55(35-47-79(69)95)53-33-45-61-62-46-34-54(56-36-48-80-70(50-56)64-22-14-18-32-78(64)96(80)60-43-39-58(40-44-60)90(4,5)6)52-72(62)84-83(71(61)51-53)93-85-86(94-84)88(68-26-20-30-76-82(68)66-24-12-16-28-74(66)92(76,9)10)97-87(85)67-25-19-29-75-81(67)65-23-11-15-27-73(65)91(75,7)8/h1-56H;11-52H,1-10H3
InChIKeyBIIFSAJNDGCGNL-UHFFFAOYSA-N
XLogP48.63
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms194
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002515.24
LogP ≤ 548.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466946
20-[4-(9,9-diphenylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 134580544
17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466929
3-[9-[4-[4,4-dimethyl-1-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]indeno[1,2-c]thiophen-3-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167352736
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-(4-methylphenyl)phenyl]carbazole;3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-9-[4-(4-methylphenyl)phenyl]carbazole
CID 162026936
3-[9,10-bis(4-tert-butylphenyl)-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole;3-[9,10-bis(9,9-dimethylfluoren-2-yl)-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole
CID 159087841
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole;3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 157226629
20-[4-(9,9-dimethylfluoren-4-yl)phenyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 134580551
17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466970
[3-[3-[2-(9,9-diphenylfluoren-4-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
CID 166588365
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[10-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-4'-yl]triphenylen-2-yl]carbazole
CID 134440451
9-[3-[6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole;9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole;9-[3-[6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 160637809

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 157358155) is 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(C(C)(C)C)cc7)cc6c6nc7c(-c8cccc9c8-c8ccccc8C9(C)C)sc(-c8cccc9c8-c8ccccc8C9(C)C)c7nc6c5c4)ccc32)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(-n8c9ccccc9c9ccccc98)ccc7c7ccc(-n8c9ccccc9c9ccccc98)cc7c6nc45)cccc32)cc1.
What is the InChIKey of 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is BIIFSAJNDGCGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H56N4S.C92H72N4S/c1-5-27-57(28-6-1)91(58-29-7-2-8-30-58)75-43-19-13-39-69(75)83-71(41-25-45-77(83)91)89-87-88(90(97-89)72-42-26-46-78-84(72)70-40-14-20-44-76(70)92(78,59-31-9-3-10-32-59)60-33-11-4-12-34-60)94-86-74-56-62(96-81-49-23-17-37-67(81)68-38-18-24-50-82(68)96)52-54-64(74)63-53-51-61(55-73(63)85(86)93-87)95-79-47-21-15-35-65(79)66-36-16-22-48-80(66)95;1-89(2,3)57-37-41-59(42-38-57)95-77-31-17-13-21-63(77)69-49-55(35-47-79(69)95)53-33-45-61-62-46-34-54(56-36-48-80-70(50-56)64-22-14-18-32-78(64)96(80)60-43-39-58(40-44-60)90(4,5)6)52-72(62)84-83(71(61)51-53)93-85-86(94-84)88(68-26-20-30-76-82(68)66-24-12-16-28-74(66)92(76,9)10)97-87(85)67-25-19-29-75-81(67)65-23-11-15-27-73(65)91(75,7)8/h1-56H;11-52H,1-10H3.
What are the key properties of 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 2515.24 g/mol, XLogP of 48.63, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(carbazol-9-yl)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 157358155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).