17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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

C162H110N4O4S2 — CID 155467269

About 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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 155467269) has the molecular formula C162H110N4O4S2 and a molecular weight of 2240.82 g/mol. Its IUPAC name is 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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 Name: 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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: 155467269
• Molecular Formula: C162H110N4O4S2
• Molecular Weight: 2240.82 g/mol
• Exact Mass: 2238.80
• IUPAC Name: 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-c7ccc8c(c7)-c7ccc(-c9sc(-c%10ccc%11c(c%10)C(C)(C)c%10ccccc%10-%11)c%10nc%11c%12cc(-c%13ccc(C)cc%13)ccc%12c%12ccc(-c%13ccc(C)cc%13)cc%12c%11nc9%10)cc7C8(C)C)cc6)c6nc7c8ccccc8c8ccccc8c7nc56)cccc43)cc2)cc1
• InChI: InChI=1S/C162H110N4O4S2/c1-11-97-45-69-112(70-46-97)167-115-75-61-108(62-76-115)161(109-63-77-116(78-64-109)168-113-71-47-98(12-2)48-72-113)138-37-23-20-32-128(138)145-130(34-25-39-140(145)161)157-153-154(164-148-127-31-18-16-28-120(127)119-27-15-17-30-126(119)147(148)163-153)158(172-157)131-35-26-40-141-146(131)129-33-21-24-38-139(129)162(141,110-65-79-117(80-66-110)169-114-73-49-99(13-3)50-74-114)111-67-81-118(82-68-111)170-144-88-51-100(14-4)89-132(144)105-60-87-137-133(92-105)125-86-59-107(94-143(125)160(137,9)10)156-152-151(155(171-156)106-58-85-124-123-29-19-22-36-136(123)159(7,8)142(124)93-106)165-149-134-90-103(101-52-41-95(5)42-53-101)56-83-121(134)122-84-57-104(91-135(122)150(149)166-152)102-54-43-96(6)44-55-102/h11-94H,1-4H2,5-10H3
• InChIKey: UXTFSHAHVNGNOG-UHFFFAOYSA-N
• XLogP: 43.98
• TPSA: 88.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2240.82
LogP ≤ 5	43.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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 155467269) is 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-c7ccc8c(c7)-c7ccc(-c9sc(-c%10ccc%11c(c%10)C(C)(C)c%10ccccc%10-%11)c%10nc%11c%12cc(-c%13ccc(C)cc%13)ccc%12c%12ccc(-c%13ccc(C)cc%13)cc%12c%11nc9%10)cc7C8(C)C)cc6)c6nc7c8ccccc8c8ccccc8c7nc56)cccc43)cc2)cc1.

What is the InChIKey of 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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 UXTFSHAHVNGNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H110N4O4S2/c1-11-97-45-69-112(70-46-97)167-115-75-61-108(62-76-115)161(109-63-77-116(78-64-109)168-113-71-47-98(12-2)48-72-113)138-37-23-20-32-128(138)145-130(34-25-39-140(145)161)157-153-154(164-148-127-31-18-16-28-120(127)119-27-15-17-30-126(119)147(148)163-153)158(172-157)131-35-26-40-141-146(131)129-33-21-24-38-139(129)162(141,110-65-79-117(80-66-110)169-114-73-49-99(13-3)50-74-114)111-67-81-118(82-68-111)170-144-88-51-100(14-4)89-132(144)105-60-87-137-133(92-105)125-86-59-107(94-143(125)160(137,9)10)156-152-151(155(171-156)106-58-85-124-123-29-19-22-36-136(123)159(7,8)142(124)93-106)165-149-134-90-103(101-52-41-95(5)42-53-101)56-83-121(134)122-84-57-104(91-135(122)150(149)166-152)102-54-43-96(6)44-55-102/h11-94H,1-4H2,5-10H3.

What are the key properties of 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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 2240.82 g/mol, XLogP of 43.98, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[6-[2-[4-[4-[19-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaen-17-yl]-9-[4-(4-ethenylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-ethenylphenyl]-9,9-dimethylfluoren-2-yl]-19-(9,9-dimethylfluoren-2-yl)-4,11-bis(4-methylphenyl)-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 155467269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).