17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C50H34N4S — CID 139352077

IUPAC17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4nsnc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nc5c6ccccc6c6ccccc6c5nc34)cc21
InChIInChI=1S/C50H34N4S/c1-49(2)37-19-11-9-15-31(37)33-23-21-27(25-39(33)49)41-45-46(52-44-36-18-8-6-14-30(36)29-13-5-7-17-35(29)43(44)51-45)42(48-47(41)53-55-54-48)28-22-24-34-32-16-10-12-20-38(32)50(3,4)40(34)26-28/h5-26H,1-4H3
InChIKeyMXIXTXYBRSIGSO-UHFFFAOYSA-N
MW722.92 g/mol
LogP13.04
Rot. Bonds2

About 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 139352077) has the molecular formula C50H34N4S and a molecular weight of 722.92 g/mol. Its IUPAC name is 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

Compound Name17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
PubChem CID139352077
Molecular FormulaC50H34N4S
Molecular Weight722.92 g/mol
Exact Mass722.25
IUPAC Name17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4nsnc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nc5c6ccccc6c6ccccc6c5nc34)cc21
InChIInChI=1S/C50H34N4S/c1-49(2)37-19-11-9-15-31(37)33-23-21-27(25-39(33)49)41-45-46(52-44-36-18-8-6-14-30(36)29-13-5-7-17-35(29)43(44)51-45)42(48-47(41)53-55-54-48)28-22-24-34-32-16-10-12-20-38(32)50(3,4)40(34)26-28/h5-26H,1-4H3
InChIKeyMXIXTXYBRSIGSO-UHFFFAOYSA-N
XLogP13.04
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene with MolForge

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Related Compounds

3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2,6-diphenylpyridine
CID 130355500
9-(9,9-dimethylfluoren-2-yl)-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
CID 20822332
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942127
14-(9,9-dimethylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 123741068
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-10-phenylanthracene
CID 123170824
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-[9,9-dimethyl-7-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]anthracen-9-yl]anthracene
CID 20822351
9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-(9,9-dimethylfluoren-2-yl)-4-phenylanthracen-9-yl]-9,9-dimethylfluoren-2-yl]-1-phenylanthracene
CID 20822392
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801

Frequently Asked Questions

What is the IUPAC name of 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The IUPAC name of 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 139352077) is 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.
What is the SMILES notation for 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The canonical SMILES for 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is CC1(C)c2ccccc2-c2ccc(-c3c4nsnc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nc5c6ccccc6c6ccccc6c5nc34)cc21.
What is the InChIKey of 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
The InChIKey is MXIXTXYBRSIGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4S/c1-49(2)37-19-11-9-15-31(37)33-23-21-27(25-39(33)49)41-45-46(52-44-36-18-8-6-14-30(36)29-13-5-7-17-35(29)43(44)51-45)42(48-47(41)53-55-54-48)28-22-24-34-32-16-10-12-20-38(32)50(3,4)40(34)26-28/h5-26H,1-4H3.
What are the key properties of 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?
17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 722.92 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 139352077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).