9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide

C56H41N3O2 — CID 144825890

IUPAC9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc2c1Oc1c(-c3ccc4c(c3)c3c5oc6ccccc6c5ccc3n4-c3ccccc3)cccc1C2(C)C)c1ccccc1
InChIInChI=1S/C56H41N3O2/c1-35(37-18-8-5-9-19-37)57-55(58-36(2)38-20-10-6-11-21-38)44-26-17-28-47-53(44)61-52-41(25-16-27-46(52)56(47,3)4)39-30-32-48-45(34-39)51-49(59(48)40-22-12-7-13-23-40)33-31-43-42-24-14-15-29-50(42)60-54(43)51/h5-34H,1H2,2-4H3/b57-55-,58-36+
InChIKeyQVILVEBFRRBLPW-IQXNRKQMSA-N
MW787.96 g/mol
LogP14.71
Rot. Bonds6

About 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide

9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide (PubChem CID 144825890) has the molecular formula C56H41N3O2 and a molecular weight of 787.96 g/mol. Its IUPAC name is 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide.

Molecular Properties

Compound Name9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
PubChem CID144825890
Molecular FormulaC56H41N3O2
Molecular Weight787.96 g/mol
Exact Mass787.32
IUPAC Name9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc2c1Oc1c(-c3ccc4c(c3)c3c5oc6ccccc6c5ccc3n4-c3ccccc3)cccc1C2(C)C)c1ccccc1
InChIInChI=1S/C56H41N3O2/c1-35(37-18-8-5-9-19-37)57-55(58-36(2)38-20-10-6-11-21-38)44-26-17-28-47-53(44)61-52-41(25-16-27-46(52)56(47,3)4)39-30-32-48-45(34-39)51-49(59(48)40-22-12-7-13-23-40)33-31-43-42-24-14-15-29-50(42)60-54(43)51/h5-34H,1H2,2-4H3/b57-55-,58-36+
InChIKeyQVILVEBFRRBLPW-IQXNRKQMSA-N
XLogP14.71
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.96
LogP ≤ 514.71
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-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144782124
2-(12,12-dimethyl-5-phenylindeno[1,2-c]carbazol-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223381
5-dibenzofuran-4-yl-2-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-[1]benzofuro[3,2-c]carbazole
CID 90191437
N-[1-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]ethylidene]-N'-(1-phenylethenyl)dibenzothiophene-1-carboximidamide
CID 118507972
15-(9,9-dimethylfluoren-2-yl)-19-phenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 118545892
5-(9,9-dimethylfluoren-2-yl)-9-phenyl-[1]benzofuro[3,2-c]carbazole
CID 129290125
19-(9,9-dimethylfluoren-2-yl)-15-phenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene;8,15-diphenyl-19-(3-phenylphenyl)-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene;15-phenyl-19-[4-(6-phenyl-2-pyridinyl)phenyl]-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 157124821
5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 90225202
3-[4-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 163417875
5-phenyl-2-(3-phenylphenyl)-[1]benzofuro[3,2-c]carbazole
CID 121343859
N-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 118405677
3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 118099158

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
The IUPAC name of 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) is 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide.
What is the SMILES notation for 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
The canonical SMILES for 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1cccc2c1Oc1c(-c3ccc4c(c3)c3c5oc6ccccc6c5ccc3n4-c3ccccc3)cccc1C2(C)C)c1ccccc1.
What is the InChIKey of 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
The InChIKey is QVILVEBFRRBLPW-IQXNRKQMSA-N. The full InChI is InChI=1S/C56H41N3O2/c1-35(37-18-8-5-9-19-37)57-55(58-36(2)38-20-10-6-11-21-38)44-26-17-28-47-53(44)61-52-41(25-16-27-46(52)56(47,3)4)39-30-32-48-45(34-39)51-49(59(48)40-22-12-7-13-23-40)33-31-43-42-24-14-15-29-50(42)60-54(43)51/h5-34H,1H2,2-4H3/b57-55-,58-36+.
What are the key properties of 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide?
9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide has a molecular weight of 787.96 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide is sourced from PubChem (CID 144825890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).