17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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

C62H46N2O2S — CID 155466893

IUPAC17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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(-c2ccc3c4ccc(-c5ccc(OC)cc5)cc4c4nc5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)sc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c5nc4c3c2)cc1
InChIInChI=1S/C62H46N2O2S/c1-61(2)51-13-9-7-11-45(51)47-33-39(21-29-53(47)61)59-57-58(60(67-59)40-22-30-54-48(34-40)46-12-8-10-14-52(46)62(54,3)4)64-56-50-32-38(36-17-25-42(66-6)26-18-36)20-28-44(50)43-27-19-37(31-49(43)55(56)63-57)35-15-23-41(65-5)24-16-35/h7-34H,1-6H3
InChIKeyNVRPXFRHTJUGQM-UHFFFAOYSA-N
MW883.13 g/mol
LogP16.45
Rot. Bonds6

About 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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 155466893) has the molecular formula C62H46N2O2S and a molecular weight of 883.13 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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 CID155466893
Molecular FormulaC62H46N2O2S
Molecular Weight883.13 g/mol
Exact Mass882.33
IUPAC Name17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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(-c2ccc3c4ccc(-c5ccc(OC)cc5)cc4c4nc5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)sc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c5nc4c3c2)cc1
InChIInChI=1S/C62H46N2O2S/c1-61(2)51-13-9-7-11-45(51)47-33-39(21-29-53(47)61)59-57-58(60(67-59)40-22-30-54-48(34-40)46-12-8-10-14-52(46)62(54,3)4)64-56-50-32-38(36-17-25-42(66-6)26-18-36)20-28-44(50)43-27-19-37(31-49(43)55(56)63-57)35-15-23-41(65-5)24-16-35/h7-34H,1-6H3
InChIKeyNVRPXFRHTJUGQM-UHFFFAOYSA-N
XLogP16.45
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.13
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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 155466893) is 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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(-c2ccc3c4ccc(-c5ccc(OC)cc5)cc4c4nc5c(-c6ccc7c(c6)-c6ccccc6C7(C)C)sc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c5nc4c3c2)cc1.
What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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 NVRPXFRHTJUGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2O2S/c1-61(2)51-13-9-7-11-45(51)47-33-39(21-29-53(47)61)59-57-58(60(67-59)40-22-30-54-48(34-40)46-12-8-10-14-52(46)62(54,3)4)64-56-50-32-38(36-17-25-42(66-6)26-18-36)20-28-44(50)43-27-19-37(31-49(43)55(56)63-57)35-15-23-41(65-5)24-16-35/h7-34H,1-6H3.
What are the key properties of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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 883.13 g/mol, XLogP of 16.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-methoxyphenyl)-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 155466893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).