17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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

C164H94N4O4S2 — CID 155467095

IUPAC17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)-c8ccc(-c%10ccc%11c%12ccc(-c%13ccc%14c(c%13)C%13(c%15ccccc%15-c%15ccccc%15%13)c%13ccccc%13-%14)cc%12c%12nc%13c(-c%14cccc%15c%14oc%14ccccc%14%15)sc(-c%14cccc%15c%14oc%14ccccc%14%15)c%13nc%12c%11c%10)cc8C98c9ccccc9-c9ccccc98)ccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21
InChIInChI=1S/C164H94N4O4S2/c1-161(2)129-41-15-5-27-103(129)109-67-55-92(80-136(109)161)87-51-63-99-100-64-52-88(77-126(100)148-147(125(99)76-87)165-151-152(166-148)158(98-61-73-119-115-34-12-22-48-142(115)170-146(119)86-98)173-157(151)97-60-72-118-114-33-11-21-47-141(114)169-145(118)85-97)93-56-68-110-111-69-57-94(82-138(111)162(3,4)137(110)81-93)91-62-74-135-124(75-91)113-71-59-96(84-140(113)164(135)132-44-18-8-30-106(132)107-31-9-19-45-133(107)164)90-54-66-102-101-65-53-89(95-58-70-112-108-32-10-20-46-134(108)163(139(112)83-95)130-42-16-6-28-104(130)105-29-7-17-43-131(105)163)78-127(101)149-150(128(102)79-90)168-154-153(167-149)159(122-39-25-37-120-116-35-13-23-49-143(116)171-155(120)122)174-160(154)123-40-26-38-121-117-36-14-24-50-144(117)172-156(121)123/h5-86H,1-4H3
InChIKeyJRSWNHZEHGNZFX-UHFFFAOYSA-N
MW2248.71 g/mol
LogP44.52
Rot. Bonds9

About 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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

17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 155467095) has the molecular formula C164H94N4O4S2 and a molecular weight of 2248.71 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 Name17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 CID155467095
Molecular FormulaC164H94N4O4S2
Molecular Weight2248.71 g/mol
Exact Mass2246.67
IUPAC Name17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)-c8ccc(-c%10ccc%11c%12ccc(-c%13ccc%14c(c%13)C%13(c%15ccccc%15-c%15ccccc%15%13)c%13ccccc%13-%14)cc%12c%12nc%13c(-c%14cccc%15c%14oc%14ccccc%14%15)sc(-c%14cccc%15c%14oc%14ccccc%14%15)c%13nc%12c%11c%10)cc8C98c9ccccc9-c9ccccc98)ccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21
InChIInChI=1S/C164H94N4O4S2/c1-161(2)129-41-15-5-27-103(129)109-67-55-92(80-136(109)161)87-51-63-99-100-64-52-88(77-126(100)148-147(125(99)76-87)165-151-152(166-148)158(98-61-73-119-115-34-12-22-48-142(115)170-146(119)86-98)173-157(151)97-60-72-118-114-33-11-21-47-141(114)169-145(118)85-97)93-56-68-110-111-69-57-94(82-138(111)162(3,4)137(110)81-93)91-62-74-135-124(75-91)113-71-59-96(84-140(113)164(135)132-44-18-8-30-106(132)107-31-9-19-45-133(107)164)90-54-66-102-101-65-53-89(95-58-70-112-108-32-10-20-46-134(108)163(139(112)83-95)130-42-16-6-28-104(130)105-29-7-17-43-131(105)163)78-127(101)149-150(128(102)79-90)168-154-153(167-149)159(122-39-25-37-120-116-35-13-23-49-143(116)171-155(120)122)174-160(154)123-40-26-38-121-117-36-14-24-50-144(117)172-156(121)123/h5-86H,1-4H3
InChIKeyJRSWNHZEHGNZFX-UHFFFAOYSA-N
XLogP44.52
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms174
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002248.71
LogP ≤ 544.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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

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Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 155467095) is 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 CC1(C)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)-c8ccc(-c%10ccc%11c%12ccc(-c%13ccc%14c(c%13)C%13(c%15ccccc%15-c%15ccccc%15%13)c%13ccccc%13-%14)cc%12c%12nc%13c(-c%14cccc%15c%14oc%14ccccc%14%15)sc(-c%14cccc%15c%14oc%14ccccc%14%15)c%13nc%12c%11c%10)cc8C98c9ccccc9-c9ccccc98)ccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21.
What is the InChIKey of 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 JRSWNHZEHGNZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C164H94N4O4S2/c1-161(2)129-41-15-5-27-103(129)109-67-55-92(80-136(109)161)87-51-63-99-100-64-52-88(77-126(100)148-147(125(99)76-87)165-151-152(166-148)158(98-61-73-119-115-34-12-22-48-142(115)170-146(119)86-98)173-157(151)97-60-72-118-114-33-11-21-47-141(114)169-145(118)85-97)93-56-68-110-111-69-57-94(82-138(111)162(3,4)137(110)81-93)91-62-74-135-124(75-91)113-71-59-96(84-140(113)164(135)132-44-18-8-30-106(132)107-31-9-19-45-133(107)164)90-54-66-102-101-65-53-89(95-58-70-112-108-32-10-20-46-134(108)163(139(112)83-95)130-42-16-6-28-104(130)105-29-7-17-43-131(105)163)78-127(101)149-150(128(102)79-90)168-154-153(167-149)159(122-39-25-37-120-116-35-13-23-49-143(116)171-155(120)122)174-160(154)123-40-26-38-121-117-36-14-24-50-144(117)172-156(121)123/h5-86H,1-4H3.
What are the key properties of 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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?
17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 2248.71 g/mol, XLogP of 44.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzofuran-3-yl)-4-[7-[7-[17,19-di(dibenzofuran-4-yl)-11-(9,9'-spirobi[fluorene]-2-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-decaen-4-yl]-9,9'-spirobi[fluorene]-3-yl]-9,9-dimethylfluoren-2-yl]-11-(9,9-dimethylfluoren-2-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 155467095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).