4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine

C55H34N2S — CID 139306927

IUPAC4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccc6ccccc6c5Sc5c4ccc4ccccc54)cc3)n2)cc1
InChIInChI=1S/C55H34N2S/c1-3-15-38(16-4-1)50-34-51(39-17-5-2-6-18-39)57-54(56-50)40-25-23-35(24-26-40)41-29-30-47-45(33-41)44-21-11-12-22-46(44)55(47)48-31-27-36-13-7-9-19-42(36)52(48)58-53-43-20-10-8-14-37(43)28-32-49(53)55/h1-34H
InChIKeyQHNUSHRFFKCPCM-UHFFFAOYSA-N
MW754.96 g/mol
LogP14.28
Rot. Bonds4

About 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine

4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine (PubChem CID 139306927) has the molecular formula C55H34N2S and a molecular weight of 754.96 g/mol. Its IUPAC name is 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine
PubChem CID139306927
Molecular FormulaC55H34N2S
Molecular Weight754.96 g/mol
Exact Mass754.24
IUPAC Name4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccc6ccccc6c5Sc5c4ccc4ccccc54)cc3)n2)cc1
InChIInChI=1S/C55H34N2S/c1-3-15-38(16-4-1)50-34-51(39-17-5-2-6-18-39)57-54(56-50)40-25-23-35(24-26-40)41-29-30-47-45(33-41)44-21-11-12-22-46(44)55(47)48-31-27-36-13-7-9-19-42(36)52(48)58-53-43-20-10-8-14-37(43)28-32-49(53)55/h1-34H
InChIKeyQHNUSHRFFKCPCM-UHFFFAOYSA-N
XLogP14.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine with MolForge

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Related Compounds

2-(4-phenylphenyl)-4-[4-[3'-[4-(4-phenylphenyl)-6-[4-[3'-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]pyrimidin-2-yl]spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene-13,9'-fluorene]-6-yl]phenyl]-6-spiro[2-thiapentacyclo[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]-3'-yl-1,3,5-triazine
CID 139307438
2-phenyl-4-(4-phenylphenyl)-6-spiro[2-thiapentacyclo[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'-yl-1,3,5-triazine
CID 139307470
2,4-diphenyl-6-spiro[2-thiapentacyclo[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]-1'-ylpyrimidine
CID 139306400
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
4,6-diphenyl-2-(4-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]-3'-ylphenyl)pyrimidine
CID 139306402
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2,4-diphenyl-6-(4-spiro[2-thiapentacyclo[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]-1'-ylphenyl)-1,3,5-triazine
CID 139306853
4-(4-naphthalen-1-ylphenyl)-6-phenyl-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261219
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105
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
4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine
CID 153357817
4,6-bis(4-naphthalen-1-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261377

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine?
The IUPAC name of 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine (CID 139306927) is 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccc6ccccc6c5Sc5c4ccc4ccccc54)cc3)n2)cc1.
What is the InChIKey of 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine?
The InChIKey is QHNUSHRFFKCPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2S/c1-3-15-38(16-4-1)50-34-51(39-17-5-2-6-18-39)57-54(56-50)40-25-23-35(24-26-40)41-29-30-47-45(33-41)44-21-11-12-22-46(44)55(47)48-31-27-36-13-7-9-19-42(36)52(48)58-53-43-20-10-8-14-37(43)28-32-49(53)55/h1-34H.
What are the key properties of 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine?
4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine has a molecular weight of 754.96 g/mol, XLogP of 14.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(4-spiro[2-thiapentacyclo[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]-3'-ylphenyl)pyrimidine is sourced from PubChem (CID 139306927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).