10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]

C63H41N3 — CID 134304722

IUPAC10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)C5(c7cc8ccccc8cc7-6)c6ccccc6N(c6ccccc6)c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C63H41N3/c1-4-17-42(18-5-1)43-31-33-44(34-32-43)58-41-59(65-62(64-58)45-19-6-2-7-20-45)50-24-16-23-46(37-50)49-35-36-52-53-38-47-21-10-11-22-48(47)39-57(53)63(56(52)40-49)54-27-12-14-29-60(54)66(51-25-8-3-9-26-51)61-30-15-13-28-55(61)63/h1-41H
InChIKeyCJZSLYWKQWQCDW-UHFFFAOYSA-N
MW840.04 g/mol
LogP16.11
Rot. Bonds6

About 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]

10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene] (PubChem CID 134304722) has the molecular formula C63H41N3 and a molecular weight of 840.04 g/mol. Its IUPAC name is 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene].

Molecular Properties

Compound Name10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
PubChem CID134304722
Molecular FormulaC63H41N3
Molecular Weight840.04 g/mol
Exact Mass839.33
IUPAC Name10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)C5(c7cc8ccccc8cc7-6)c6ccccc6N(c6ccccc6)c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C63H41N3/c1-4-17-42(18-5-1)43-31-33-44(34-32-43)58-41-59(65-62(64-58)45-19-6-2-7-20-45)50-24-16-23-46(37-50)49-35-36-52-53-38-47-21-10-11-22-48(47)39-57(53)63(56(52)40-49)54-27-12-14-29-60(54)66(51-25-8-3-9-26-51)61-30-15-13-28-55(61)63/h1-41H
InChIKeyCJZSLYWKQWQCDW-UHFFFAOYSA-N
XLogP16.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
2'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 161230915
10-phenyl-2'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 160589680
2'-[3-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263735
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
1'-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167178072
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
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
21-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-10'-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-acridine]
CID 164737361

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]?
The IUPAC name of 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene] (CID 134304722) is 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene].
What is the SMILES notation for 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]?
The canonical SMILES for 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene] is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc6c(c5)C5(c7cc8ccccc8cc7-6)c6ccccc6N(c6ccccc6)c6ccccc65)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]?
The InChIKey is CJZSLYWKQWQCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3/c1-4-17-42(18-5-1)43-31-33-44(34-32-43)58-41-59(65-62(64-58)45-19-6-2-7-20-45)50-24-16-23-46(37-50)49-35-36-52-53-38-47-21-10-11-22-48(47)39-57(53)63(56(52)40-49)54-27-12-14-29-60(54)66(51-25-8-3-9-26-51)61-30-15-13-28-55(61)63/h1-41H.
What are the key properties of 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]?
10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene] has a molecular weight of 840.04 g/mol, XLogP of 16.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene] is sourced from PubChem (CID 134304722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).