3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]

C63H39N3 — CID 138731734

IUPAC3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5c6ccccc6c6c(c54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)n3)c2)cc1
InChIInChI=1S/C63H39N3/c1-3-19-40(20-4-1)42-23-17-25-44(37-42)55-39-56(45-26-18-24-43(38-45)41-21-5-2-6-22-41)65-62(64-55)66-57-36-16-12-32-51(57)59-49-30-8-7-29-48(49)58-50-31-11-15-35-54(50)63(60(58)61(59)66)52-33-13-9-27-46(52)47-28-10-14-34-53(47)63/h1-39H
InChIKeyZNOKODPXNSRPJX-UHFFFAOYSA-N
MW838.03 g/mol
LogP15.74
Rot. Bonds5

About 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]

3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] (PubChem CID 138731734) has the molecular formula C63H39N3 and a molecular weight of 838.03 g/mol. Its IUPAC name is 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene].

Molecular Properties

Compound Name3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
PubChem CID138731734
Molecular FormulaC63H39N3
Molecular Weight838.03 g/mol
Exact Mass837.31
IUPAC Name3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5c6ccccc6c6c(c54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)n3)c2)cc1
InChIInChI=1S/C63H39N3/c1-3-19-40(20-4-1)42-23-17-25-44(37-42)55-39-56(45-26-18-24-43(38-45)41-21-5-2-6-22-41)65-62(64-55)66-57-36-16-12-32-51(57)59-49-30-8-7-29-48(49)58-50-31-11-15-35-54(50)63(60(58)61(59)66)52-33-13-9-27-46(52)47-28-10-14-34-53(47)63/h1-39H
InChIKeyZNOKODPXNSRPJX-UHFFFAOYSA-N
XLogP15.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.03
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] with MolForge

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Related Compounds

3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
CID 138735360
12,12-diphenyl-11-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]indeno[2,1-a]carbazole
CID 126580433
18-(4,6-diphenylpyrimidin-2-yl)-9,9,21,21-tetramethyl-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635525
9-(4,6-diphenylpyrimidin-2-yl)-18,18,21,21-tetramethyl-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635582
3-(4,6-diphenylpyrimidin-2-yl)-28,28-dimethyl-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 130452314
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118488652
3'-bromo-3-phenylspiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]
CID 142749545
3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593202
4,6-bis(3-phenylphenyl)-2-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylpyrimidine
CID 165152179
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 129312019
24,24-dimethyl-3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 146741205
4-(3,5-diphenylphenyl)-2-phenyl-6-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-2-ylpyridine
CID 155186253

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?
The IUPAC name of 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] (CID 138731734) is 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene].
What is the SMILES notation for 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?
The canonical SMILES for 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5c6ccccc6c6c(c54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)n3)c2)cc1.
What is the InChIKey of 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?
The InChIKey is ZNOKODPXNSRPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3/c1-3-19-40(20-4-1)42-23-17-25-44(37-42)55-39-56(45-26-18-24-43(38-45)41-21-5-2-6-22-41)65-62(64-55)66-57-36-16-12-32-51(57)59-49-30-8-7-29-48(49)58-50-31-11-15-35-54(50)63(60(58)61(59)66)52-33-13-9-27-46(52)47-28-10-14-34-53(47)63/h1-39H.
What are the key properties of 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene]?
3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] has a molecular weight of 838.03 g/mol, XLogP of 15.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]spiro[3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene-24,9'-fluorene] is sourced from PubChem (CID 138731734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).