17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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

C76H58N2O4S — CID 155466911

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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
SMILESCCc1ccc2c(c1)c1cc(CC)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccc(OC)cc4)c4ccc(OC)cc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccc(OC)cc4)c4ccc(OC)cc4)c3nc21
InChIInChI=1S/C76H58N2O4S/c1-7-45-23-41-55-61(43-45)62-44-46(8-2)24-42-56(62)70-69(55)77-71-72(78-70)74(60-18-14-22-66-68(60)58-16-10-12-20-64(58)76(66,49-29-37-53(81-5)38-30-49)50-31-39-54(82-6)40-32-50)83-73(71)59-17-13-21-65-67(59)57-15-9-11-19-63(57)75(65,47-25-33-51(79-3)34-26-47)48-27-35-52(80-4)36-28-48/h9-44H,7-8H2,1-6H3
InChIKeyYNEGLMNKJFZUEK-UHFFFAOYSA-N
MW1095.38 g/mol
LogP18.37
Rot. Bonds12

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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-diethyl-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 155466911) has the molecular formula C76H58N2O4S and a molecular weight of 1095.38 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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-diethyl-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 CID155466911
Molecular FormulaC76H58N2O4S
Molecular Weight1095.38 g/mol
Exact Mass1094.41
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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
SMILESCCc1ccc2c(c1)c1cc(CC)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccc(OC)cc4)c4ccc(OC)cc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccc(OC)cc4)c4ccc(OC)cc4)c3nc21
InChIInChI=1S/C76H58N2O4S/c1-7-45-23-41-55-61(43-45)62-44-46(8-2)24-42-56(62)70-69(55)77-71-72(78-70)74(60-18-14-22-66-68(60)58-16-10-12-20-64(58)76(66,49-29-37-53(81-5)38-30-49)50-31-39-54(82-6)40-32-50)83-73(71)59-17-13-21-65-67(59)57-15-9-11-19-63(57)75(65,47-25-33-51(79-3)34-26-47)48-27-35-52(80-4)36-28-48/h9-44H,7-8H2,1-6H3
InChIKeyYNEGLMNKJFZUEK-UHFFFAOYSA-N
XLogP18.37
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.38
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-diethyl-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-diethyl-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-diethyl-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 155466911) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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-diethyl-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-diethyl-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 CCc1ccc2c(c1)c1cc(CC)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccc(OC)cc4)c4ccc(OC)cc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccc(OC)cc4)c4ccc(OC)cc4)c3nc21.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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 YNEGLMNKJFZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H58N2O4S/c1-7-45-23-41-55-61(43-45)62-44-46(8-2)24-42-56(62)70-69(55)77-71-72(78-70)74(60-18-14-22-66-68(60)58-16-10-12-20-64(58)76(66,49-29-37-53(81-5)38-30-49)50-31-39-54(82-6)40-32-50)83-73(71)59-17-13-21-65-67(59)57-15-9-11-19-63(57)75(65,47-25-33-51(79-3)34-26-47)48-27-35-52(80-4)36-28-48/h9-44H,7-8H2,1-6H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5,10-diethyl-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-diethyl-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 1095.38 g/mol, XLogP of 18.37, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-diethyl-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 155466911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).