2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]

C67H43N3 — CID 134304893

IUPAC2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccc7ccccc7c6N(c6ccccc6)c6c5ccc5ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C67H43N3/c1-4-17-44(18-5-1)45-31-33-48(34-32-45)62-43-63(69-66(68-62)49-21-6-2-7-22-49)52-24-16-23-50(41-52)51-35-38-57-56-29-14-15-30-58(56)67(61(57)42-51)59-39-36-46-19-10-12-27-54(46)64(59)70(53-25-8-3-9-26-53)65-55-28-13-11-20-47(55)37-40-60(65)67/h1-43H
InChIKeyHOBGMERTWOXYLO-UHFFFAOYSA-N
MW890.10 g/mol
LogP17.26
Rot. Bonds6

About 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]

2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] (PubChem CID 134304893) has the molecular formula C67H43N3 and a molecular weight of 890.10 g/mol. Its IUPAC name is 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene].

Molecular Properties

Compound Name2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
PubChem CID134304893
Molecular FormulaC67H43N3
Molecular Weight890.10 g/mol
Exact Mass889.35
IUPAC Name2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccc7ccccc7c6N(c6ccccc6)c6c5ccc5ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C67H43N3/c1-4-17-44(18-5-1)45-31-33-48(34-32-45)62-43-63(69-66(68-62)49-21-6-2-7-22-49)52-24-16-23-50(41-52)51-35-38-57-56-29-14-15-30-58(56)67(61(57)42-51)59-39-36-46-19-10-12-27-54(46)64(59)70(53-25-8-3-9-26-53)65-55-28-13-11-20-47(55)37-40-60(65)67/h1-43H
InChIKeyHOBGMERTWOXYLO-UHFFFAOYSA-N
XLogP17.26
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.10
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] with MolForge

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Related Compounds

2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
2-phenyl-3'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 134304061
4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine
CID 139306382
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
CID 134304722
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?
The IUPAC name of 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] (CID 134304893) is 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene].
What is the SMILES notation for 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?
The canonical SMILES for 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccc7ccccc7c6N(c6ccccc6)c6c5ccc5ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?
The InChIKey is HOBGMERTWOXYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43N3/c1-4-17-44(18-5-1)45-31-33-48(34-32-45)62-43-63(69-66(68-62)49-21-6-2-7-22-49)52-24-16-23-50(41-52)51-35-38-57-56-29-14-15-30-58(56)67(61(57)42-51)59-39-36-46-19-10-12-27-54(46)64(59)70(53-25-8-3-9-26-53)65-55-28-13-11-20-47(55)37-40-60(65)67/h1-43H.
What are the key properties of 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?
2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] has a molecular weight of 890.10 g/mol, XLogP of 17.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] is sourced from PubChem (CID 134304893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).