Question 1

What is the IUPAC name of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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?

Accepted Answer

The IUPAC name of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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 157441445) is 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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.

Question 2

What is the SMILES notation for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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?

Accepted Answer

The canonical SMILES for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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 C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10c(-n%11c%12ccccc%12c%12ccccc%12%11)cccc%109)cc8c8cc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10cc(-n%11c%12ccccc%12c%12ccccc%12%11)ccc%109)ccc8c7nc56)cccc43)cc2)cc1.C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10ccccc%109)cc8c8cc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10ccccc%109)ccc8c7nc56)cccc43)cc2)cc1.

Question 3

What is the InChIKey of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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?

Accepted Answer

The InChIKey is BRSLRAGPYRGTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H108N4O4S.C150H94N2O4S/c1-5-105-64-83-116(84-65-105)179-120-91-74-111(75-92-120)171(112-76-93-121(94-77-112)180-117-85-66-106(6-2)67-86-117)144-49-20-10-39-133(144)162-138(46-31-54-150(162)171)169-167-168(170(183-169)139-47-32-55-151-163(139)134-40-11-21-50-145(134)172(151,113-78-95-122(96-79-113)181-118-87-68-107(7-3)69-88-118)114-80-97-123(98-81-114)182-119-89-70-108(8-4)71-90-119)176-166-132-100-73-110(125-45-30-57-153-161(125)136-42-13-23-52-147(136)174(153)148-53-24-14-43-137(148)164-154(174)58-33-63-159(164)178-157-61-27-17-37-129(157)130-38-18-28-62-158(130)178)103-141(132)140-102-109(72-99-131(140)165(166)175-167)124-44-29-56-152-160(124)135-41-12-22-51-146(135)173(152)143-48-19-9-34-126(143)142-104-115(82-101-149(142)173)177-155-59-25-15-35-127(155)128-36-16-26-60-156(128)177;1-5-91-53-71-101(72-54-91)153-105-79-63-97(64-80-105)147(98-65-81-106(82-66-98)154-102-73-55-92(6-2)56-74-102)129-45-21-13-33-117(129)139-121(39-27-49-133(139)147)145-143-144(146(157-145)122-40-28-50-134-140(122)118-34-14-22-46-130(118)148(134,99-67-83-107(84-68-99)155-103-75-57-93(7-3)58-76-103)100-69-85-108(86-70-100)156-104-77-59-94(8-4)60-78-104)152-142-116-88-62-96(110-38-26-52-136-138(110)120-36-16-24-48-132(120)150(136)127-43-19-11-31-113(127)114-32-12-20-44-128(114)150)90-124(116)123-89-95(61-87-115(123)141(142)151-143)109-37-25-51-135-137(109)119-35-15-23-47-131(119)149(135)125-41-17-9-29-111(125)112-30-10-18-42-126(112)149/h5-104H,1-4H2;5-90H,1-4H2.

Question 4

What are the key properties of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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?

Accepted Answer

17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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 4371.35 g/mol, XLogP of 84.14, 42 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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 157441445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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	157441445
Molecular Formula	C324H202N6O8S2
Molecular Weight	4371.35 g/mol
Exact Mass	4367.50
IUPAC Name	17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-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;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-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
SMILES	C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10c(-n%11c%12ccccc%12c%12ccccc%12%11)cccc%109)cc8c8cc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10cc(-n%11c%12ccccc%12c%12ccccc%12%11)ccc%109)ccc8c7nc56)cccc43)cc2)cc1.C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10ccccc%109)cc8c8cc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10ccccc%109)ccc8c7nc56)cccc43)cc2)cc1
InChI	InChI=1S/C174H108N4O4S.C150H94N2O4S/c1-5-105-64-83-116(84-65-105)179-120-91-74-111(75-92-120)171(112-76-93-121(94-77-112)180-117-85-66-106(6-2)67-86-117)144-49-20-10-39-133(144)162-138(46-31-54-150(162)171)169-167-168(170(183-169)139-47-32-55-151-163(139)134-40-11-21-50-145(134)172(151,113-78-95-122(96-79-113)181-118-87-68-107(7-3)69-88-118)114-80-97-123(98-81-114)182-119-89-70-108(8-4)71-90-119)176-166-132-100-73-110(125-45-30-57-153-161(125)136-42-13-23-52-147(136)174(153)148-53-24-14-43-137(148)164-154(174)58-33-63-159(164)178-157-61-27-17-37-129(157)130-38-18-28-62-158(130)178)103-141(132)140-102-109(72-99-131(140)165(166)175-167)124-44-29-56-152-160(124)135-41-12-22-51-146(135)173(152)143-48-19-9-34-126(143)142-104-115(82-101-149(142)173)177-155-59-25-15-35-127(155)128-36-16-26-60-156(128)177;1-5-91-53-71-101(72-54-91)153-105-79-63-97(64-80-105)147(98-65-81-106(82-66-98)154-102-73-55-92(6-2)56-74-102)129-45-21-13-33-117(129)139-121(39-27-49-133(139)147)145-143-144(146(157-145)122-40-28-50-134-140(122)118-34-14-22-46-130(118)148(134,99-67-83-107(84-68-99)155-103-75-57-93(7-3)58-76-103)100-69-85-108(86-70-100)156-104-77-59-94(8-4)60-78-104)152-142-116-88-62-96(110-38-26-52-136-138(110)120-36-16-24-48-132(120)150(136)127-43-19-11-31-113(127)114-32-12-20-44-128(114)150)90-124(116)123-89-95(61-87-115(123)141(142)151-143)109-37-25-51-135-137(109)119-35-15-23-47-131(119)149(135)125-41-17-9-29-111(125)112-30-10-18-42-126(112)149/h5-104H,1-4H2;5-90H,1-4H2
InChIKey	BRSLRAGPYRGTJW-UHFFFAOYSA-N
XLogP	84.14
TPSA	135.26 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	42
Heavy Atoms	340
Complexity	—

Rule	Value
MW ≤ 500	4371.35
LogP ≤ 5	84.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Molecular Properties

Lipinski Rule of Five

Related Compounds

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