N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide

C94H72N12O2 — CID 163558894

IUPACN-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide
SMILESCC(/N=C(\N=C(/N)C1=CC=CCC1)c1cccc2oc3ccc(-c4nc5c(c(-c6cccc(-c7ccccc7-c7nc(-c8cccc9oc%10ccc(-c%11nc(-c%12ccc%13c%14ccccc%14n(C%14C=CCCC%14)c%13c%12)c%12ccccc%12n%11)cc%10c89)nc(C8C=CC=CC8)n7)c6)n4)CCC=N5)cc3c12)C1C=CC=CC1
InChIInChI=1S/C94H72N12O2/c1-56(57-24-6-2-7-25-57)97-93(101-87(95)58-26-8-3-9-27-58)71-38-21-43-81-83(71)75-54-64(47-50-80(75)107-81)90-100-86(73-40-23-51-96-91(73)102-90)61-31-20-30-60(52-61)66-34-14-15-36-69(66)92-103-88(59-28-10-4-11-29-59)104-94(105-92)72-39-22-44-82-84(72)74-53-63(46-49-79(74)108-82)89-98-76-41-18-16-37-70(76)85(99-89)62-45-48-68-67-35-17-19-42-77(67)106(78(68)55-62)65-32-12-5-13-33-65/h2-4,6-8,10-12,14-22,24,26,28,30-32,34-39,41-57,59,65H,5,9,13,23,25,27,29,33,40H2,1H3,(H2,95,97,101)
InChIKeyFPMFUHRPDCHZMC-UHFFFAOYSA-N
MW1401.69 g/mol
LogP22.61
Rot. Bonds13

About N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide

N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide (PubChem CID 163558894) has the molecular formula C94H72N12O2 and a molecular weight of 1401.69 g/mol. Its IUPAC name is N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide
PubChem CID163558894
Molecular FormulaC94H72N12O2
Molecular Weight1401.69 g/mol
Exact Mass1400.59
IUPAC NameN-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide
SMILESCC(/N=C(\N=C(/N)C1=CC=CCC1)c1cccc2oc3ccc(-c4nc5c(c(-c6cccc(-c7ccccc7-c7nc(-c8cccc9oc%10ccc(-c%11nc(-c%12ccc%13c%14ccccc%14n(C%14C=CCCC%14)c%13c%12)c%12ccccc%12n%11)cc%10c89)nc(C8C=CC=CC8)n7)c6)n4)CCC=N5)cc3c12)C1C=CC=CC1
InChIInChI=1S/C94H72N12O2/c1-56(57-24-6-2-7-25-57)97-93(101-87(95)58-26-8-3-9-27-58)71-38-21-43-81-83(71)75-54-64(47-50-80(75)107-81)90-100-86(73-40-23-51-96-91(73)102-90)61-31-20-30-60(52-61)66-34-14-15-36-69(66)92-103-88(59-28-10-4-11-29-59)104-94(105-92)72-39-22-44-82-84(72)74-53-63(46-49-79(74)108-82)89-98-76-41-18-16-37-70(76)85(99-89)62-45-48-68-67-35-17-19-42-77(67)106(78(68)55-62)65-32-12-5-13-33-65/h2-4,6-8,10-12,14-22,24,26,28,30-32,34-39,41-57,59,65H,5,9,13,23,25,27,29,33,40H2,1H3,(H2,95,97,101)
InChIKeyFPMFUHRPDCHZMC-UHFFFAOYSA-N
XLogP22.61
TPSA184.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.69
LogP ≤ 522.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide with MolForge

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
4-cyclohexa-2,4-dien-1-yl-9-[9-(4-phenylquinazolin-2-yl)dibenzofuran-3-yl]carbazole
CID 167200694
9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-dibenzofuran-2-ylcarbazole
CID 163775601
4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 167143962
11-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-dibenzofuran-2-yldibenzofuran-4-yl]-12-phenyl-9,10-dihydroindolo[2,3-a]carbazole
CID 156574749
5-[3-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)phenyl]-6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7b,11a-dihydro-[1]benzofuro[3,2-c]carbazole
CID 145265210
2,4-bis(8-phenyldibenzofuran-1-yl)-6-[3-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 163478028
5-[2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-phenylpyrimidin-4-yl]-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 126656335
2-[4-[4-(5,6,8b,12a-tetrahydrotriphenylen-2-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]cyclohexa-1,5-dien-1-yl]-1-phenylbenzimidazole
CID 174349693
12-[2-cyclohexa-2,4-dien-1-yl-4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-[1]benzofuro[3,2-a]carbazole
CID 153304403

Frequently Asked Questions

What is the IUPAC name of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide?
The IUPAC name of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide (CID 163558894) is N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide.
What is the SMILES notation for N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide?
The canonical SMILES for N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide is CC(/N=C(\N=C(/N)C1=CC=CCC1)c1cccc2oc3ccc(-c4nc5c(c(-c6cccc(-c7ccccc7-c7nc(-c8cccc9oc%10ccc(-c%11nc(-c%12ccc%13c%14ccccc%14n(C%14C=CCCC%14)c%13c%12)c%12ccccc%12n%11)cc%10c89)nc(C8C=CC=CC8)n7)c6)n4)CCC=N5)cc3c12)C1C=CC=CC1.
What is the InChIKey of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide?
The InChIKey is FPMFUHRPDCHZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H72N12O2/c1-56(57-24-6-2-7-25-57)97-93(101-87(95)58-26-8-3-9-27-58)71-38-21-43-81-83(71)75-54-64(47-50-80(75)107-81)90-100-86(73-40-23-51-96-91(73)102-90)61-31-20-30-60(52-61)66-34-14-15-36-69(66)92-103-88(59-28-10-4-11-29-59)104-94(105-92)72-39-22-44-82-84(72)74-53-63(46-49-79(74)108-82)89-98-76-41-18-16-37-70(76)85(99-89)62-45-48-68-67-35-17-19-42-77(67)106(78(68)55-62)65-32-12-5-13-33-65/h2-4,6-8,10-12,14-22,24,26,28,30-32,34-39,41-57,59,65H,5,9,13,23,25,27,29,33,40H2,1H3,(H2,95,97,101).
What are the key properties of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide?
N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide has a molecular weight of 1401.69 g/mol, XLogP of 22.61, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide is sourced from PubChem (CID 163558894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).