2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione

C64H48N4OS — CID 163651237

IUPAC2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione
SMILESCCC(=S)C(C)c1cccc2c1c1ccccc1n2C1C=C(n2c3ccccc3c3ccccc32)C=C(c2ccc3oc4ccc(-c5ccc(C)c6c5c5ccccc5c5nccn56)cc4c3c2)C1C
InChIInChI=1S/C64H48N4OS/c1-5-60(70)39(4)43-20-14-24-56-61(43)49-19-10-13-23-55(49)68(56)57-36-42(67-53-21-11-8-15-45(53)46-16-9-12-22-54(46)67)35-50(38(57)3)41-27-30-59-52(34-41)51-33-40(26-29-58(51)69-59)44-28-25-37(2)63-62(44)47-17-6-7-18-48(47)64-65-31-32-66(63)64/h6-36,38-39,57H,5H2,1-4H3
InChIKeyIMKVXHGDDBRXBM-UHFFFAOYSA-N
MW921.18 g/mol
LogP17.43
Rot. Bonds7

About 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione

2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione (PubChem CID 163651237) has the molecular formula C64H48N4OS and a molecular weight of 921.18 g/mol. Its IUPAC name is 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione.

Molecular Properties

Compound Name2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione
PubChem CID163651237
Molecular FormulaC64H48N4OS
Molecular Weight921.18 g/mol
Exact Mass920.35
IUPAC Name2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione
SMILESCCC(=S)C(C)c1cccc2c1c1ccccc1n2C1C=C(n2c3ccccc3c3ccccc32)C=C(c2ccc3oc4ccc(-c5ccc(C)c6c5c5ccccc5c5nccn56)cc4c3c2)C1C
InChIInChI=1S/C64H48N4OS/c1-5-60(70)39(4)43-20-14-24-56-61(43)49-19-10-13-23-55(49)68(56)57-36-42(67-53-21-11-8-15-45(53)46-16-9-12-22-54(46)67)35-50(38(57)3)41-27-30-59-52(34-41)51-33-40(26-29-58(51)69-59)44-28-25-37(2)63-62(44)47-17-6-7-18-48(47)64-65-31-32-66(63)64/h6-36,38-39,57H,5H2,1-4H3
InChIKeyIMKVXHGDDBRXBM-UHFFFAOYSA-N
XLogP17.43
TPSA40.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.18
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione?
The IUPAC name of 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione (CID 163651237) is 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione.
What is the SMILES notation for 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione?
The canonical SMILES for 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione is CCC(=S)C(C)c1cccc2c1c1ccccc1n2C1C=C(n2c3ccccc3c3ccccc32)C=C(c2ccc3oc4ccc(-c5ccc(C)c6c5c5ccccc5c5nccn56)cc4c3c2)C1C.
What is the InChIKey of 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione?
The InChIKey is IMKVXHGDDBRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N4OS/c1-5-60(70)39(4)43-20-14-24-56-61(43)49-19-10-13-23-55(49)68(56)57-36-42(67-53-21-11-8-15-45(53)46-16-9-12-22-54(46)67)35-50(38(57)3)41-27-30-59-52(34-41)51-33-40(26-29-58(51)69-59)44-28-25-37(2)63-62(44)47-17-6-7-18-48(47)64-65-31-32-66(63)64/h6-36,38-39,57H,5H2,1-4H3.
What are the key properties of 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione?
2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione has a molecular weight of 921.18 g/mol, XLogP of 17.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-carbazol-9-yl-6-methyl-5-[8-(5-methylimidazo[1,2-f]phenanthridin-8-yl)dibenzofuran-2-yl]cyclohexa-2,4-dien-1-yl]carbazol-4-yl]pentane-3-thione is sourced from PubChem (CID 163651237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).