17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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

C162H100N4O4S — CID 147239848

IUPAC17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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
SMILESC=COc1ccc(C2(c3ccc(OC=C)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(Oc6ccc(C=C)cc6)cc5)c5ccc(Oc6ccc(C=C)cc6)cc5)c5nc6c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)ccc7c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C162H100N4O4S/c1-5-97-55-73-111(74-56-97)169-113-81-67-105(68-82-113)160(106-69-83-114(84-70-106)170-112-75-57-98(6-2)58-76-112)142-50-26-16-40-128(142)152-130(42-30-52-144(152)160)158-156-155(157(171-158)129-41-29-51-143-151(129)127-39-15-25-49-141(127)159(143,103-63-77-109(78-64-103)167-7-3)104-65-79-110(80-66-104)168-8-4)163-153-133-93-99(101-61-89-149-131(91-101)125-37-17-27-53-147(125)165(149)107-71-87-123-121-35-13-23-47-139(121)161(145(123)95-107)135-43-19-9-31-117(135)118-32-10-20-44-136(118)161)59-85-115(133)116-86-60-100(94-134(116)154(153)164-156)102-62-90-150-132(92-102)126-38-18-28-54-148(126)166(150)108-72-88-124-122-36-14-24-48-140(122)162(146(124)96-108)137-45-21-11-33-119(137)120-34-12-22-46-138(120)162/h5-96H,1-4H2
InChIKeyCKOAXXYXYALIGK-UHFFFAOYSA-N
MW2198.67 g/mol
LogP41.34
Rot. Bonds20

About 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 147239848) has the molecular formula C162H100N4O4S and a molecular weight of 2198.67 g/mol. Its IUPAC name is 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 CID147239848
Molecular FormulaC162H100N4O4S
Molecular Weight2198.67 g/mol
Exact Mass2196.75
IUPAC Name17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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
SMILESC=COc1ccc(C2(c3ccc(OC=C)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(Oc6ccc(C=C)cc6)cc5)c5ccc(Oc6ccc(C=C)cc6)cc5)c5nc6c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)ccc7c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C162H100N4O4S/c1-5-97-55-73-111(74-56-97)169-113-81-67-105(68-82-113)160(106-69-83-114(84-70-106)170-112-75-57-98(6-2)58-76-112)142-50-26-16-40-128(142)152-130(42-30-52-144(152)160)158-156-155(157(171-158)129-41-29-51-143-151(129)127-39-15-25-49-141(127)159(143,103-63-77-109(78-64-103)167-7-3)104-65-79-110(80-66-104)168-8-4)163-153-133-93-99(101-61-89-149-131(91-101)125-37-17-27-53-147(125)165(149)107-71-87-123-121-35-13-23-47-139(121)161(145(123)95-107)135-43-19-9-31-117(135)118-32-10-20-44-136(118)161)59-85-115(133)116-86-60-100(94-134(116)154(153)164-156)102-62-90-150-132(92-102)126-38-18-28-54-148(126)166(150)108-72-88-124-122-36-14-24-48-140(122)162(146(124)96-108)137-45-21-11-33-119(137)120-34-12-22-46-138(120)162/h5-96H,1-4H2
InChIKeyCKOAXXYXYALIGK-UHFFFAOYSA-N
XLogP41.34
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms171
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002198.67
LogP ≤ 541.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 147239848) is 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 C=COc1ccc(C2(c3ccc(OC=C)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(Oc6ccc(C=C)cc6)cc5)c5ccc(Oc6ccc(C=C)cc6)cc5)c5nc6c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)ccc7c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7c6nc45)cccc32)cc1.
What is the InChIKey of 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 CKOAXXYXYALIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H100N4O4S/c1-5-97-55-73-111(74-56-97)169-113-81-67-105(68-82-113)160(106-69-83-114(84-70-106)170-112-75-57-98(6-2)58-76-112)142-50-26-16-40-128(142)152-130(42-30-52-144(152)160)158-156-155(157(171-158)129-41-29-51-143-151(129)127-39-15-25-49-141(127)159(143,103-63-77-109(78-64-103)167-7-3)104-65-79-110(80-66-104)168-8-4)163-153-133-93-99(101-61-89-149-131(91-101)125-37-17-27-53-147(125)165(149)107-71-87-123-121-35-13-23-47-139(121)161(145(123)95-107)135-43-19-9-31-117(135)118-32-10-20-44-136(118)161)59-85-115(133)116-86-60-100(94-134(116)154(153)164-156)102-62-90-150-132(92-102)126-38-18-28-54-148(126)166(150)108-72-88-124-122-36-14-24-48-140(122)162(146(124)96-108)137-45-21-11-33-119(137)120-34-12-22-46-138(120)162/h5-96H,1-4H2.
What are the key properties of 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 2198.67 g/mol, XLogP of 41.34, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-4,11-bis[9-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-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 147239848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).