17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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

C124H104N4O4S — CID 155467125

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8)cc7c7cc(-c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8)ccc7c6nc45)cccc32)cc1
InChIInChI=1S/C124H104N4O4S/c1-119(2,3)81-45-63-107-99(69-81)100-70-82(120(4,5)6)46-64-108(100)127(107)85-49-31-73(32-50-85)75-35-61-91-97(67-75)98-68-76(74-33-51-86(52-34-74)128-109-65-47-83(121(7,8)9)71-101(109)102-72-84(122(10,11)12)48-66-110(102)128)36-62-92(98)114-113(91)125-115-116(126-114)118(96-26-22-30-106-112(96)94-24-18-20-28-104(94)124(106,79-41-57-89(131-15)58-42-79)80-43-59-90(132-16)60-44-80)133-117(115)95-25-21-29-105-111(95)93-23-17-19-27-103(93)123(105,77-37-53-87(129-13)54-38-77)78-39-55-88(130-14)56-40-78/h17-72H,1-16H3
InChIKeyNVDVVJJSKGQJIF-UHFFFAOYSA-N
MW1746.29 g/mol
LogP31.96
Rot. Bonds14

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 155467125) has the molecular formula C124H104N4O4S and a molecular weight of 1746.29 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 CID155467125
Molecular FormulaC124H104N4O4S
Molecular Weight1746.29 g/mol
Exact Mass1744.78
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8)cc7c7cc(-c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8)ccc7c6nc45)cccc32)cc1
InChIInChI=1S/C124H104N4O4S/c1-119(2,3)81-45-63-107-99(69-81)100-70-82(120(4,5)6)46-64-108(100)127(107)85-49-31-73(32-50-85)75-35-61-91-97(67-75)98-68-76(74-33-51-86(52-34-74)128-109-65-47-83(121(7,8)9)71-101(109)102-72-84(122(10,11)12)48-66-110(102)128)36-62-92(98)114-113(91)125-115-116(126-114)118(96-26-22-30-106-112(96)94-24-18-20-28-104(94)124(106,79-41-57-89(131-15)58-42-79)80-43-59-90(132-16)60-44-80)133-117(115)95-25-21-29-105-111(95)93-23-17-19-27-103(93)123(105,77-37-53-87(129-13)54-38-77)78-39-55-88(130-14)56-40-78/h17-72H,1-16H3
InChIKeyNVDVVJJSKGQJIF-UHFFFAOYSA-N
XLogP31.96
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001746.29
LogP ≤ 531.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 155467125) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8)cc7c7cc(-c8ccc(-n9c%10ccc(C(C)(C)C)cc%10c%10cc(C(C)(C)C)ccc%109)cc8)ccc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 NVDVVJJSKGQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H104N4O4S/c1-119(2,3)81-45-63-107-99(69-81)100-70-82(120(4,5)6)46-64-108(100)127(107)85-49-31-73(32-50-85)75-35-61-91-97(67-75)98-68-76(74-33-51-86(52-34-74)128-109-65-47-83(121(7,8)9)71-101(109)102-72-84(122(10,11)12)48-66-110(102)128)36-62-92(98)114-113(91)125-115-116(126-114)118(96-26-22-30-106-112(96)94-24-18-20-28-104(94)124(106,79-41-57-89(131-15)58-42-79)80-43-59-90(132-16)60-44-80)133-117(115)95-25-21-29-105-111(95)93-23-17-19-27-103(93)123(105,77-37-53-87(129-13)54-38-77)78-39-55-88(130-14)56-40-78/h17-72H,1-16H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 1746.29 g/mol, XLogP of 31.96, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-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 155467125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).