5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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

C184H105F3N8S4 — CID 162122902

IUPAC5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5c5ccccc5n6-c5ccccc5)sc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4nc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5cc(-n7c8ccccc8c8ccccc87)ccc5-6)ccc3c3nc5c(-c6cccc7sc8ccccc8c67)sc(-c6cccc7sc8ccccc8c67)c5nc43)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C116H64N4S3.C68H41F3N4S/c1-11-35-91-71(23-1)72-24-2-12-36-92(72)115(91)95-61-67(47-53-75(95)77-57-51-69(63-97(77)115)119-99-39-15-5-27-79(99)80-28-6-16-40-100(80)119)65-49-55-83-89(59-65)90-60-66(68-48-54-76-78-58-52-70(120-101-41-17-7-29-81(101)82-30-8-18-42-102(82)120)64-98(78)116(96(76)62-68)93-37-13-3-25-73(93)74-26-4-14-38-94(74)116)50-56-84(90)110-109(83)117-111-112(118-110)114(88-34-22-46-106-108(88)86-32-10-20-44-104(86)122-106)123-113(111)87-33-21-45-105-107(87)85-31-9-19-43-103(85)121-105;1-40-26-28-41(29-27-40)43-32-36-48-54(38-43)55-39-44(42-30-34-45(35-31-42)68(69,70)71)33-37-49(55)63-62(48)72-64-65(73-63)67(53-21-13-25-59-61(53)51-19-9-11-23-57(51)75(59)47-16-6-3-7-17-47)76-66(64)52-20-12-24-58-60(52)50-18-8-10-22-56(50)74(58)46-14-4-2-5-15-46/h1-64H;2-39H,1H3
InChIKeyZHQKQCPUGNDVGZ-UHFFFAOYSA-N
MW2613.18 g/mol
LogP50.78
Rot. Bonds12

About 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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

5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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 (PubChem CID 162122902) has the molecular formula C184H105F3N8S4 and a molecular weight of 2613.18 g/mol. Its IUPAC name is 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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.

Molecular Properties

Compound Name5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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
PubChem CID162122902
Molecular FormulaC184H105F3N8S4
Molecular Weight2613.18 g/mol
Exact Mass2610.73
IUPAC Name5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5c5ccccc5n6-c5ccccc5)sc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4nc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5cc(-n7c8ccccc8c8ccccc87)ccc5-6)ccc3c3nc5c(-c6cccc7sc8ccccc8c67)sc(-c6cccc7sc8ccccc8c67)c5nc43)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C116H64N4S3.C68H41F3N4S/c1-11-35-91-71(23-1)72-24-2-12-36-92(72)115(91)95-61-67(47-53-75(95)77-57-51-69(63-97(77)115)119-99-39-15-5-27-79(99)80-28-6-16-40-100(80)119)65-49-55-83-89(59-65)90-60-66(68-48-54-76-78-58-52-70(120-101-41-17-7-29-81(101)82-30-8-18-42-102(82)120)64-98(78)116(96(76)62-68)93-37-13-3-25-73(93)74-26-4-14-38-94(74)116)50-56-84(90)110-109(83)117-111-112(118-110)114(88-34-22-46-106-108(88)86-32-10-20-44-104(86)122-106)123-113(111)87-33-21-45-105-107(87)85-31-9-19-43-103(85)121-105;1-40-26-28-41(29-27-40)43-32-36-48-54(38-43)55-39-44(42-30-34-45(35-31-42)68(69,70)71)33-37-49(55)63-62(48)72-64-65(73-63)67(53-21-13-25-59-61(53)51-19-9-11-23-57(51)75(59)47-16-6-3-7-17-47)76-66(64)52-20-12-24-58-60(52)50-18-8-10-22-56(50)74(58)46-14-4-2-5-15-46/h1-64H;2-39H,1H3
InChIKeyZHQKQCPUGNDVGZ-UHFFFAOYSA-N
XLogP50.78
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002613.18
LogP ≤ 550.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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?
The IUPAC name of 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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 162122902) is 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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.
What is the SMILES notation for 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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?
The canonical SMILES for 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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 is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(F)(F)F)cc4)ccc2c2nc4c(-c5cccc6c5c5ccccc5n6-c5ccccc5)sc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c4nc32)cc1.c1ccc2c(c1)-c1ccccc1C21c2cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5cc(-n7c8ccccc8c8ccccc87)ccc5-6)ccc3c3nc5c(-c6cccc7sc8ccccc8c67)sc(-c6cccc7sc8ccccc8c67)c5nc43)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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?
The InChIKey is ZHQKQCPUGNDVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H64N4S3.C68H41F3N4S/c1-11-35-91-71(23-1)72-24-2-12-36-92(72)115(91)95-61-67(47-53-75(95)77-57-51-69(63-97(77)115)119-99-39-15-5-27-79(99)80-28-6-16-40-100(80)119)65-49-55-83-89(59-65)90-60-66(68-48-54-76-78-58-52-70(120-101-41-17-7-29-81(101)82-30-8-18-42-102(82)120)64-98(78)116(96(76)62-68)93-37-13-3-25-73(93)74-26-4-14-38-94(74)116)50-56-84(90)110-109(83)117-111-112(118-110)114(88-34-22-46-106-108(88)86-32-10-20-44-104(86)122-106)123-113(111)87-33-21-45-105-107(87)85-31-9-19-43-103(85)121-105;1-40-26-28-41(29-27-40)43-32-36-48-54(38-43)55-39-44(42-30-34-45(35-31-42)68(69,70)71)33-37-49(55)63-62(48)72-64-65(73-63)67(53-21-13-25-59-61(53)51-19-9-11-23-57(51)75(59)47-16-6-3-7-17-47)76-66(64)52-20-12-24-58-60(52)50-18-8-10-22-56(50)74(58)46-14-4-2-5-15-46/h1-64H;2-39H,1H3.
What are the key properties of 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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?
5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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 has a molecular weight of 2613.18 g/mol, XLogP of 50.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-17,19-di(dibenzothiophen-1-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;5-(4-methylphenyl)-17,19-bis(9-phenylcarbazol-4-yl)-10-[4-(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 is sourced from PubChem (CID 162122902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).