5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]

C66H46N4 — CID 142481743

IUPAC5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]
SMILESCC1C=CC=C(c2cc(-c3cccc4c3-c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C66H46N4/c1-43-19-17-22-47(39-43)58-42-59(68-65(67-58)44-20-5-2-6-21-44)51-28-18-31-57-64(51)53-41-45(46-36-38-61-52(40-46)50-27-11-14-32-60(50)69(61)48-23-7-3-8-24-48)35-37-54(53)66(57)55-29-12-15-33-62(55)70(49-25-9-4-10-26-49)63-34-16-13-30-56(63)66/h2-38,40-43H,39H2,1H3
InChIKeyIUCIBMUPSMZACM-UHFFFAOYSA-N
MW895.12 g/mol
LogP16.70
Rot. Bonds6

About 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]

5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene] (PubChem CID 142481743) has the molecular formula C66H46N4 and a molecular weight of 895.12 g/mol. Its IUPAC name is 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]
PubChem CID142481743
Molecular FormulaC66H46N4
Molecular Weight895.12 g/mol
Exact Mass894.37
IUPAC Name5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]
SMILESCC1C=CC=C(c2cc(-c3cccc4c3-c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C66H46N4/c1-43-19-17-22-47(39-43)58-42-59(68-65(67-58)44-20-5-2-6-21-44)51-28-18-31-57-64(51)53-41-45(46-36-38-61-52(40-46)50-27-11-14-32-60(50)69(61)48-23-7-3-8-24-48)35-37-54(53)66(57)55-29-12-15-33-62(55)70(49-25-9-4-10-26-49)63-34-16-13-30-56(63)66/h2-38,40-43H,39H2,1H3
InChIKeyIUCIBMUPSMZACM-UHFFFAOYSA-N
XLogP16.70
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene] with MolForge

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Related Compounds

10-phenyl-3'-(9-phenylcarbazol-2-yl)-5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 153224438
10-phenyl-3'-[9-(4-phenylphenyl)carbazol-3-yl]spiro[acridine-9,9'-fluorene]
CID 163947918
3'-[4-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10-[4-[2-[2-(1,2-dihydropyridin-6-yl)-6-[4-(10-phenylspiro[acridine-9,9'-fluorene]-4'-yl)phenyl]pyrimidin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 146494815
3'-(3-carbazol-9-ylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481678
3'-(3,5-diphenylphenyl)-5'-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481635
3-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794896
5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-3'-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481757
3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];4'-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];4'-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];10-phenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 160944631
9-phenyl-3-(4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,5-triazin-2-yl)carbazole;9-phenyl-3-(4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-yl-1,3,5-triazin-2-yl)carbazole;9-phenyl-3-(4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-yl-1,3,5-triazin-2-yl)carbazole
CID 161476615
5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-3'-(9-phenylcarbazol-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 142481837
3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794552
5-[6-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 134427970

Frequently Asked Questions

What is the IUPAC name of 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]?
The IUPAC name of 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene] (CID 142481743) is 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene].
What is the SMILES notation for 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]?
The canonical SMILES for 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene] is CC1C=CC=C(c2cc(-c3cccc4c3-c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc3C43c4ccccc4N(c4ccccc4)c4ccccc43)nc(-c3ccccc3)n2)C1.
What is the InChIKey of 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]?
The InChIKey is IUCIBMUPSMZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4/c1-43-19-17-22-47(39-43)58-42-59(68-65(67-58)44-20-5-2-6-21-44)51-28-18-31-57-64(51)53-41-45(46-36-38-61-52(40-46)50-27-11-14-32-60(50)69(61)48-23-7-3-8-24-48)35-37-54(53)66(57)55-29-12-15-33-62(55)70(49-25-9-4-10-26-49)63-34-16-13-30-56(63)66/h2-38,40-43H,39H2,1H3.
What are the key properties of 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]?
5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene] has a molecular weight of 895.12 g/mol, XLogP of 16.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[6-(5-methylcyclohexa-1,3-dien-1-yl)-2-phenylpyrimidin-4-yl]-10-phenyl-3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 142481743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).