17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene

C140H86N4O4S2 — CID 155467069

About 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene

17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene (PubChem CID 155467069) has the molecular formula C140H86N4O4S2 and a molecular weight of 1952.39 g/mol. Its IUPAC name is 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene.

Molecular Properties

• Compound Name: 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene
• PubChem CID: 155467069
• Molecular Formula: C140H86N4O4S2
• Molecular Weight: 1952.39 g/mol
• Exact Mass: 1950.61
• IUPAC Name: 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene
• SMILES: COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)c(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7c(-c8sc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10ccccc%109)c9nc%10c%11ccccc%11c%11ccccc%11c%10nc89)cccc76)c5)c5nc6c7ccccc7c7ccccc7c6nc45)cccc32)cc1
• InChI: InChI=1S/C140H86N4O4S2/c1-145-84-69-62-80(63-70-84)137(81-64-71-85(146-2)72-65-81)111-53-23-16-42-98(111)121-102(46-27-57-116(121)137)133-129-130(142-126-95-39-10-6-32-88(95)87-31-5-9-38-94(87)125(126)141-129)134(149-133)103-47-28-58-117-122(103)99-43-17-24-54-112(99)138(117,82-66-73-86(147-3)74-67-82)83-68-76-120(148-4)106(78-83)79-61-75-115-107(77-79)93-37-15-22-52-110(93)140(115)114-56-26-19-45-101(114)124-105(49-30-60-119(124)140)136-132-131(143-127-96-40-11-7-33-89(96)90-34-8-12-41-97(90)128(127)144-132)135(150-136)104-48-29-59-118-123(104)100-44-18-25-55-113(100)139(118)108-50-20-13-35-91(108)92-36-14-21-51-109(92)139/h5-78H,1-4H3
• InChIKey: LFKBCUCLKJBSNC-UHFFFAOYSA-N
• XLogP: 34.40
• TPSA: 88.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1952.39
LogP ≤ 5	34.40
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-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene?

The IUPAC name of 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene (CID 155467069) is 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene.

What is the SMILES notation for 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene?

The canonical SMILES for 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene is COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)c(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7c(-c8sc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10-c%10ccccc%109)c9nc%10c%11ccccc%11c%11ccccc%11c%10nc89)cccc76)c5)c5nc6c7ccccc7c7ccccc7c6nc45)cccc32)cc1.

What is the InChIKey of 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene?

The InChIKey is LFKBCUCLKJBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H86N4O4S2/c1-145-84-69-62-80(63-70-84)137(81-64-71-85(146-2)72-65-81)111-53-23-16-42-98(111)121-102(46-27-57-116(121)137)133-129-130(142-126-95-39-10-6-32-88(95)87-31-5-9-38-94(87)125(126)141-129)134(149-133)103-47-28-58-117-122(103)99-43-17-24-54-112(99)138(117,82-66-73-86(147-3)74-67-82)83-68-76-120(148-4)106(78-83)79-61-75-115-107(77-79)93-37-15-22-52-110(93)140(115)114-56-26-19-45-101(114)124-105(49-30-60-119(124)140)136-132-131(143-127-96-40-11-7-33-89(96)90-34-8-12-41-97(90)128(127)144-132)135(150-136)104-48-29-59-118-123(104)100-44-18-25-55-113(100)139(118)108-50-20-13-35-91(108)92-36-14-21-51-109(92)139/h5-78H,1-4H3.

What are the key properties of 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene?

17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene has a molecular weight of 1952.39 g/mol, XLogP of 34.40, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-19-[9-(4-methoxyphenyl)-9-[4-methoxy-3-[4'-[19-(9,9'-spirobi[fluorene]-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]-9,9'-spirobi[fluorene]-3-yl]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-decaene is sourced from PubChem (CID 155467069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).