12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene

C107H59N9OS2 — CID 138657154

IUPAC12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c(-c6ccc7c8c9c%10ccccc%10sc9c9cc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccc%11sc%12c(-n%13c%14ccccc%14c%14ccccc%14%13)nccc%12c%11c%10)ccc9c8n(-c8nc(-c9ccccc9)c9ccccc9n8)c7c6)cccc5c43)nc3ccccc23)cc1
InChIInChI=1S/C107H59N9OS2/c1-3-24-60(25-4-1)98-72-31-7-15-38-82(72)109-106(111-98)115-87-43-20-12-33-74(87)94-96-76-34-13-21-44-90(76)117-102(96)93-66(36-23-37-78(93)101(94)115)64-47-51-75-89(58-64)116(107-110-83-39-16-8-32-73(83)99(112-107)61-26-5-2-6-27-61)100-70-50-46-62(57-81(70)103-97(95(75)100)77-35-14-22-45-91(77)118-103)63-48-52-88-79(56-63)69-30-11-17-40-84(69)113(88)65-49-53-92-80(59-65)71-54-55-108-105(104(71)119-92)114-85-41-18-9-28-67(85)68-29-10-19-42-86(68)114/h1-59H
InChIKeyHTTIHHHUBXCHST-UHFFFAOYSA-N
MW1550.85 g/mol
LogP28.97
Rot. Bonds8

About 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene

12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene (PubChem CID 138657154) has the molecular formula C107H59N9OS2 and a molecular weight of 1550.85 g/mol. Its IUPAC name is 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene.

Molecular Properties

Compound Name12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
PubChem CID138657154
Molecular FormulaC107H59N9OS2
Molecular Weight1550.85 g/mol
Exact Mass1549.43
IUPAC Name12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c(-c6ccc7c8c9c%10ccccc%10sc9c9cc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccc%11sc%12c(-n%13c%14ccccc%14c%14ccccc%14%13)nccc%12c%11c%10)ccc9c8n(-c8nc(-c9ccccc9)c9ccccc9n8)c7c6)cccc5c43)nc3ccccc23)cc1
InChIInChI=1S/C107H59N9OS2/c1-3-24-60(25-4-1)98-72-31-7-15-38-82(72)109-106(111-98)115-87-43-20-12-33-74(87)94-96-76-34-13-21-44-90(76)117-102(96)93-66(36-23-37-78(93)101(94)115)64-47-51-75-89(58-64)116(107-110-83-39-16-8-32-73(83)99(112-107)61-26-5-2-6-27-61)100-70-50-46-62(57-81(70)103-97(95(75)100)77-35-14-22-45-91(77)118-103)63-48-52-88-79(56-63)69-30-11-17-40-84(69)113(88)65-49-53-92-80(59-65)71-54-55-108-105(104(71)119-92)114-85-41-18-9-28-67(85)68-29-10-19-42-86(68)114/h1-59H
InChIKeyHTTIHHHUBXCHST-UHFFFAOYSA-N
XLogP28.97
TPSA97.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.85
LogP ≤ 528.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?
The IUPAC name of 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene (CID 138657154) is 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene.
What is the SMILES notation for 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?
The canonical SMILES for 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6oc5c5c(-c6ccc7c8c9c%10ccccc%10sc9c9cc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccc%11sc%12c(-n%13c%14ccccc%14c%14ccccc%14%13)nccc%12c%11c%10)ccc9c8n(-c8nc(-c9ccccc9)c9ccccc9n8)c7c6)cccc5c43)nc3ccccc23)cc1.
What is the InChIKey of 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?
The InChIKey is HTTIHHHUBXCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H59N9OS2/c1-3-24-60(25-4-1)98-72-31-7-15-38-82(72)109-106(111-98)115-87-43-20-12-33-74(87)94-96-76-34-13-21-44-90(76)117-102(96)93-66(36-23-37-78(93)101(94)115)64-47-51-75-89(58-64)116(107-110-83-39-16-8-32-73(83)99(112-107)61-26-5-2-6-27-61)100-70-50-46-62(57-81(70)103-97(95(75)100)77-35-14-22-45-91(77)118-103)63-48-52-88-79(56-63)69-30-11-17-40-84(69)113(88)65-49-53-92-80(59-65)71-54-55-108-105(104(71)119-92)114-85-41-18-9-28-67(85)68-29-10-19-42-86(68)114/h1-59H.
What are the key properties of 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?
12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene has a molecular weight of 1550.85 g/mol, XLogP of 28.97, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-3-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19(24),20,22-undecaen-21-yl]-18-(4-phenylquinazolin-2-yl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene is sourced from PubChem (CID 138657154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).