3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]

C48H28N6 — CID 134354169

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ccccc5c5c(c43)C3(c4ccccc4-c4ccccc43)c3cccnc3-5)n2)cc1
InChIInChI=1S/C48H28N6/c1-3-15-29(16-4-1)45-51-46(30-17-5-2-6-18-30)53-47(52-45)54-38-26-14-28-50-43(38)40-34-22-8-7-21-33(34)39-41(44(40)54)48(37-25-13-27-49-42(37)39)35-23-11-9-19-31(35)32-20-10-12-24-36(32)48/h1-28H
InChIKeyMIETUHSCVABKBH-UHFFFAOYSA-N
MW688.79 g/mol
LogP10.59
Rot. Bonds3

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]

3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene] (PubChem CID 134354169) has the molecular formula C48H28N6 and a molecular weight of 688.79 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene].

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]
PubChem CID134354169
Molecular FormulaC48H28N6
Molecular Weight688.79 g/mol
Exact Mass688.24
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ccccc5c5c(c43)C3(c4ccccc4-c4ccccc43)c3cccnc3-5)n2)cc1
InChIInChI=1S/C48H28N6/c1-3-15-29(16-4-1)45-51-46(30-17-5-2-6-18-30)53-47(52-45)54-38-26-14-28-50-43(38)40-34-22-8-7-21-33(34)39-41(44(40)54)48(37-25-13-27-49-42(37)39)35-23-11-9-19-31(35)32-20-10-12-24-36(32)48/h1-28H
InChIKeyMIETUHSCVABKBH-UHFFFAOYSA-N
XLogP10.59
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene] with MolForge

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]
CID 134354129
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
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole];ethane
CID 145066280
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,12,15,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 139524711
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361310
8-[4-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648983
21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15,17,19-undecaene-8,9'-fluorene]
CID 138731574
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
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-[3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]phenyl]phenyl]carbazole
CID 89296040
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-bis(3,5-diphenylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)indeno[2,1-a]carbazole
CID 58142117
5-[2-carbazol-9-yl-3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4,5,6-tris(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 176634623

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene] (CID 134354169) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene].
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ccccc5c5c(c43)C3(c4ccccc4-c4ccccc43)c3cccnc3-5)n2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]?
The InChIKey is MIETUHSCVABKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6/c1-3-15-29(16-4-1)45-51-46(30-17-5-2-6-18-30)53-47(52-45)54-38-26-14-28-50-43(38)40-34-22-8-7-21-33(34)39-41(44(40)54)48(37-25-13-27-49-42(37)39)35-23-11-9-19-31(35)32-20-10-12-24-36(32)48/h1-28H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene]?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene] has a molecular weight of 688.79 g/mol, XLogP of 10.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[3,8,19-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-24,9'-fluorene] is sourced from PubChem (CID 134354169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).