3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

C62H43N3S — CID 58068563

IUPAC3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9c9ccccc9n78)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C62H43N3S/c1-61(2)52-18-10-7-14-43(52)45-28-25-39(34-54(45)61)38-27-30-57-50(31-38)51-33-41(40-26-29-46-44-15-8-11-19-53(44)62(3,4)55(46)35-40)32-49(58(51)66-57)36-21-23-37(24-22-36)59-63-64-60-48-17-6-5-13-42(48)47-16-9-12-20-56(47)65(59)60/h5-35H,1-4H3
InChIKeyGETTUQBFBCBYBS-UHFFFAOYSA-N
MW862.11 g/mol
LogP16.68
Rot. Bonds4

About 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068563) has the molecular formula C62H43N3S and a molecular weight of 862.11 g/mol. Its IUPAC name is 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068563
Molecular FormulaC62H43N3S
Molecular Weight862.11 g/mol
Exact Mass861.32
IUPAC Name3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9c9ccccc9n78)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C62H43N3S/c1-61(2)52-18-10-7-14-43(52)45-28-25-39(34-54(45)61)38-27-30-57-50(31-38)51-33-41(40-26-29-46-44-15-8-11-19-53(44)62(3,4)55(46)35-40)32-49(58(51)66-57)36-21-23-37(24-22-36)59-63-64-60-48-17-6-5-13-42(48)47-16-9-12-20-56(47)65(59)60/h5-35H,1-4H3
InChIKeyGETTUQBFBCBYBS-UHFFFAOYSA-N
XLogP16.68
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068563) is 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is CC1(C)c2ccccc2-c2ccc(-c3ccc4sc5c(-c6ccc(-c7nnc8c9ccccc9c9ccccc9n78)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21.
What is the InChIKey of 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is GETTUQBFBCBYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3S/c1-61(2)52-18-10-7-14-43(52)45-28-25-39(34-54(45)61)38-27-30-57-50(31-38)51-33-41(40-26-29-46-44-15-8-11-19-53(44)62(3,4)55(46)35-40)32-49(58(51)66-57)36-21-23-37(24-22-36)59-63-64-60-48-17-6-5-13-42(48)47-16-9-12-20-56(47)65(59)60/h5-35H,1-4H3.
What are the key properties of 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 862.11 g/mol, XLogP of 16.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).