4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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

C172H138N12S2 — CID 155467418

About 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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

4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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 155467418) has the molecular formula C172H138N12S2 and a molecular weight of 2437.21 g/mol. Its IUPAC name is 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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: 155467418
• Molecular Formula: C172H138N12S2
• Molecular Weight: 2437.21 g/mol
• Exact Mass: 2435.06
• IUPAC Name: 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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: CCn1c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)c6cc(-c8cnccn8)ccc6n7C(C)CC(C)(C)c6ccc7c(c6)c6cc(C(C)(C)C)ccc6n7-c6ccc7c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8c8nc9c(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)sc(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)c9nc8c7c6)cc5c5nc6c(-c7cccc8c7-c7ccccc7C8(C)C)sc(-c7cccc8c7-c7ccccc7C8(C)C)c6nc5c4c3)cc2c2cc(-c3cnccn3)ccc21
• InChI: InChI=1S/C172H138N12S2/c1-22-181-141-67-53-97(79-119(141)120-83-99(55-68-142(120)181)139-92-173-75-77-175-139)95-51-63-107-108-64-52-96(82-128(108)154-153(127(107)81-95)177-157-158(178-154)162(116-40-32-48-136-150(116)112-36-24-28-44-132(112)170(136,16)17)185-161(157)115-39-31-47-135-149(115)111-35-23-27-43-131(111)169(135,14)15)98-54-69-143-121(80-98)122-84-100(140-93-174-76-78-176-140)56-70-144(122)182(143)94(2)91-168(12,13)104-60-74-148-126(88-104)125-87-103(167(9,10)11)59-73-147(125)184(148)106-62-66-110-109-65-61-105(183-145-71-57-101(165(3,4)5)85-123(145)124-86-102(166(6,7)8)58-72-146(124)183)89-129(109)155-156(130(110)90-106)180-160-159(179-155)163(117-41-33-49-137-151(117)113-37-25-29-45-133(113)171(137,18)19)186-164(160)118-42-34-50-138-152(118)114-38-26-30-46-134(114)172(138,20)21/h23-90,92-94H,22,91H2,1-21H3
• InChIKey: DDKHQCQXGXLEDI-UHFFFAOYSA-N
• XLogP: 46.01
• TPSA: 122.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2437.21
LogP ≤ 5	46.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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?

The IUPAC name of 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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 155467418) is 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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.

What is the SMILES notation for 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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?

The canonical SMILES for 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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 CCn1c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)c6cc(-c8cnccn8)ccc6n7C(C)CC(C)(C)c6ccc7c(c6)c6cc(C(C)(C)C)ccc6n7-c6ccc7c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8c8nc9c(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)sc(-c%10cccc%11c%10-c%10ccccc%10C%11(C)C)c9nc8c7c6)cc5c5nc6c(-c7cccc8c7-c7ccccc7C8(C)C)sc(-c7cccc8c7-c7ccccc7C8(C)C)c6nc5c4c3)cc2c2cc(-c3cnccn3)ccc21.

What is the InChIKey of 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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?

The InChIKey is DDKHQCQXGXLEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C172H138N12S2/c1-22-181-141-67-53-97(79-119(141)120-83-99(55-68-142(120)181)139-92-173-75-77-175-139)95-51-63-107-108-64-52-96(82-128(108)154-153(127(107)81-95)177-157-158(178-154)162(116-40-32-48-136-150(116)112-36-24-28-44-132(112)170(136,16)17)185-161(157)115-39-31-47-135-149(115)111-35-23-27-43-131(111)169(135,14)15)98-54-69-143-121(80-98)122-84-100(140-93-174-76-78-176-140)56-70-144(122)182(143)94(2)91-168(12,13)104-60-74-148-126(88-104)125-87-103(167(9,10)11)59-73-147(125)184(148)106-62-66-110-109-65-61-105(183-145-71-57-101(165(3,4)5)85-123(145)124-86-102(166(6,7)8)58-72-146(124)183)89-129(109)155-156(130(110)90-106)180-160-159(179-155)163(117-41-33-49-137-151(117)113-37-25-29-45-133(113)171(137,18)19)186-164(160)118-42-34-50-138-152(118)114-38-26-30-46-134(114)172(138,20)21/h23-90,92-94H,22,91H2,1-21H3.

What are the key properties of 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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?

4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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 2437.21 g/mol, XLogP of 46.01, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[17,19-bis(9,9-dimethylfluoren-4-yl)-11-(9-ethyl-6-pyrazin-2-ylcarbazol-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-decaen-4-yl]-6-pyrazin-2-ylcarbazol-9-yl]-2-methylpentan-2-yl]-6-tert-butylcarbazol-9-yl]-11-(3,6-ditert-butylcarbazol-9-yl)-17,19-bis(9,9-dimethylfluoren-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 155467418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).