2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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]

C71H46N4 — CID 163579877

IUPAC2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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]
SMILESC1=Cc2ccc(-c3cc(-c4ccc5c(c4)-c4cc(-c6ccc7c(c6)C6(c8ccccc8-7)c7ccc8ccccc8c7Nc7c6ccc6ccccc76)ccc4C5(c4ccccc4)c4ccccc4)ncn3)cc2NC1
InChIInChI=1S/C71H46N4/c1-3-17-51(18-4-1)70(52-19-5-2-6-20-52)60-33-30-47(38-57(60)58-39-49(31-34-61(58)70)66-42-67(74-43-73-66)50-26-25-46-16-13-37-72-65(46)41-50)48-27-32-56-55-23-11-12-24-59(55)71(64(56)40-48)62-35-28-44-14-7-9-21-53(44)68(62)75-69-54-22-10-8-15-45(54)29-36-63(69)71/h1-36,38-43,72,75H,37H2
InChIKeyGGPRRTQHMXBPLQ-UHFFFAOYSA-N
MW955.18 g/mol
LogP17.01
Rot. Bonds5

About 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 163579877) has the molecular formula C71H46N4 and a molecular weight of 955.18 g/mol. Its IUPAC name is 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 CID163579877
Molecular FormulaC71H46N4
Molecular Weight955.18 g/mol
Exact Mass954.37
IUPAC Name2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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]
SMILESC1=Cc2ccc(-c3cc(-c4ccc5c(c4)-c4cc(-c6ccc7c(c6)C6(c8ccccc8-7)c7ccc8ccccc8c7Nc7c6ccc6ccccc76)ccc4C5(c4ccccc4)c4ccccc4)ncn3)cc2NC1
InChIInChI=1S/C71H46N4/c1-3-17-51(18-4-1)70(52-19-5-2-6-20-52)60-33-30-47(38-57(60)58-39-49(31-34-61(58)70)66-42-67(74-43-73-66)50-26-25-46-16-13-37-72-65(46)41-50)48-27-32-56-55-23-11-12-24-59(55)71(64(56)40-48)62-35-28-44-14-7-9-21-53(44)68(62)75-69-54-22-10-8-15-45(54)29-36-63(69)71/h1-36,38-43,72,75H,37H2
InChIKeyGGPRRTQHMXBPLQ-UHFFFAOYSA-N
XLogP17.01
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.18
LogP ≤ 517.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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

9-[3-(5,11,11-triphenylbenzo[b]fluoren-2-yl)phenyl]-1,2-dihydro-1,10-phenanthroline
CID 170411869
2-[3-(3-naphthalen-1-ylphenyl)phenyl]-9,9-diphenylfluorene
CID 154591181
4-(9,9-diphenylfluoren-2-yl)-2-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777926
2-naphthalen-1-yl-9,9-diphenylfluorene;hydroiodide
CID 144939232
2-[3-[4-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene
CID 154591147
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
9-(11,11-diphenylbenzo[b]fluoren-2-yl)spiro[benzo[c]xanthene-7,9'-fluorene]
CID 170027656
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777375
2-(1-methylnaphthalen-2-yl)-9,9-diphenylfluorene
CID 145303553
2'-(9,9'-spirobi[fluorene]-2-yl)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]
CID 170034318
2-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168780032
4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176632236

Frequently Asked Questions

What is the IUPAC name of 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 163579877) is 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 C1=Cc2ccc(-c3cc(-c4ccc5c(c4)-c4cc(-c6ccc7c(c6)C6(c8ccccc8-7)c7ccc8ccccc8c7Nc7c6ccc6ccccc76)ccc4C5(c4ccccc4)c4ccccc4)ncn3)cc2NC1.
What is the InChIKey of 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 GGPRRTQHMXBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N4/c1-3-17-51(18-4-1)70(52-19-5-2-6-20-52)60-33-30-47(38-57(60)58-39-49(31-34-61(58)70)66-42-67(74-43-73-66)50-26-25-46-16-13-37-72-65(46)41-50)48-27-32-56-55-23-11-12-24-59(55)71(64(56)40-48)62-35-28-44-14-7-9-21-53(44)68(62)75-69-54-22-10-8-15-45(54)29-36-63(69)71/h1-36,38-43,72,75H,37H2.
What are the key properties of 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 955.18 g/mol, XLogP of 17.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[6-[6-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]-9,9-diphenylfluoren-3-yl]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 163579877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).