9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide

C62H46N4O — CID 144782124

IUPAC9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc2c1Oc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cccc1C2(C)C)c1ccccc1
InChIInChI=1S/C62H46N4O/c1-40(42-20-8-5-9-21-42)63-61(64-41(2)43-22-10-6-11-23-43)49-28-18-29-52-59(49)67-60-53(62(52,3)4)30-19-33-58(60)66-55-32-17-15-27-48(55)51-39-45(35-37-57(51)66)44-34-36-56-50(38-44)47-26-14-16-31-54(47)65(56)46-24-12-7-13-25-46/h5-39H,1H2,2-4H3/b63-61-,64-41+
InChIKeyDCRQSGOBZMRJCM-YJQLIELUSA-N
MW863.08 g/mol
LogP15.91
Rot. Bonds7

About 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide

9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide (PubChem CID 144782124) has the molecular formula C62H46N4O and a molecular weight of 863.08 g/mol. Its IUPAC name is 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide.

Molecular Properties

Compound Name9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
PubChem CID144782124
Molecular FormulaC62H46N4O
Molecular Weight863.08 g/mol
Exact Mass862.37
IUPAC Name9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc2c1Oc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cccc1C2(C)C)c1ccccc1
InChIInChI=1S/C62H46N4O/c1-40(42-20-8-5-9-21-42)63-61(64-41(2)43-22-10-6-11-23-43)49-28-18-29-52-59(49)67-60-53(62(52,3)4)30-19-33-58(60)66-55-32-17-15-27-48(55)51-39-45(35-37-57(51)66)44-34-36-56-50(38-44)47-26-14-16-31-54(47)65(56)46-24-12-7-13-25-46/h5-39H,1H2,2-4H3/b63-61-,64-41+
InChIKeyDCRQSGOBZMRJCM-YJQLIELUSA-N
XLogP15.91
TPSA43.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144825890
N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
CID 118507972
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 167186375
N-[[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]methylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 144955964
N-(2-methyl-1-phenylpropylidene)-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 147584351
3-[4-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]phenyl]-9-phenylcarbazole
CID 59236549
3-[4-[7-[9,9-dimethyl-7-(9-naphthalen-1-ylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9-phenylcarbazole
CID 59236669
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163519733
1-(4-carbazol-9-ylphenyl)-N-(1-phenylethenyl)ethanimine;9,9-diphenyl-4-prop-1-en-2-ylfluorene
CID 145237212
3-[4-[9,9-dimethyl-7-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenylcarbazole
CID 59236172
3-(8,8-dimethyl-14-phenyl-5-pentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaenyl)-9-phenylcarbazole
CID 130264649
3-[9-(7,7-dimethylbenzo[c]fluoren-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118487722

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
The IUPAC name of 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide (CID 144782124) is 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide.
What is the SMILES notation for 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
The canonical SMILES for 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1cccc2c1Oc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cccc1C2(C)C)c1ccccc1.
What is the InChIKey of 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
The InChIKey is DCRQSGOBZMRJCM-YJQLIELUSA-N. The full InChI is InChI=1S/C62H46N4O/c1-40(42-20-8-5-9-21-42)63-61(64-41(2)43-22-10-6-11-23-43)49-28-18-29-52-59(49)67-60-53(62(52,3)4)30-19-33-58(60)66-55-32-17-15-27-48(55)51-39-45(35-37-57(51)66)44-34-36-56-50(38-44)47-26-14-16-31-54(47)65(56)46-24-12-7-13-25-46/h5-39H,1H2,2-4H3/b63-61-,64-41+.
What are the key properties of 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide has a molecular weight of 863.08 g/mol, XLogP of 15.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide is sourced from PubChem (CID 144782124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).