7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene

C58H54F2N2 — CID 164809325

IUPAC7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
SMILESCC(C)(C)c1cc(-c2c(F)ccc3c4c5c6ccccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c(F)ccc7c(c7c8ccccc8n(c23)c74)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-25-31(26-34(29-33)56(4,5)6)45-41(59)23-21-39-49-47-38-18-14-16-20-44(38)62-52-40(50(54(47)62)48-37-17-13-15-19-43(37)61(51(39)45)53(48)49)22-24-42(60)46(52)32-27-35(57(7,8)9)30-36(28-32)58(10,11)12/h13-30H,1-12H3
InChIKeyKNZWBOPQPJDAGY-UHFFFAOYSA-N
MW817.08 g/mol
LogP16.79
Rot. Bonds2

About 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene

7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene (PubChem CID 164809325) has the molecular formula C58H54F2N2 and a molecular weight of 817.08 g/mol. Its IUPAC name is 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene.

Molecular Properties

Compound Name7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
PubChem CID164809325
Molecular FormulaC58H54F2N2
Molecular Weight817.08 g/mol
Exact Mass816.43
IUPAC Name7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
SMILESCC(C)(C)c1cc(-c2c(F)ccc3c4c5c6ccccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c(F)ccc7c(c7c8ccccc8n(c23)c74)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-25-31(26-34(29-33)56(4,5)6)45-41(59)23-21-39-49-47-38-18-14-16-20-44(38)62-52-40(50(54(47)62)48-37-17-13-15-19-43(37)61(51(39)45)53(48)49)22-24-42(60)46(52)32-27-35(57(7,8)9)30-36(28-32)58(10,11)12/h13-30H,1-12H3
InChIKeyKNZWBOPQPJDAGY-UHFFFAOYSA-N
XLogP16.79
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene with MolForge

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Related Compounds

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5-(1-Azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221883
10-(1-Azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 59221888
5-(1-Azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 117996977
2,7-bis[(Z)-1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)ethenyl]-9-phenylcarbazole
CID 138978201
4-carbazol-9-yl-2-methyl-N-[4-(2-methylcarbazol-9-yl)phenyl]-N-[4-[3-(trifluoromethyl)carbazol-9-yl]phenyl]aniline
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5,11-Bis(4-octylphenyl)indolo[3,2-b]carbazole
CID 23132054
3,3'-(2,5-Dimethyl-1,4-phenylene) bis(9-phenyl-9h-carbazole)
CID 57558506
5,11-Bis(4-hexylphenyl)indolo[3,2-b]carbazole
CID 86257323
3,6-Bis(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 88863167
9,24-Diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3,5,7,10,12,14,16(32),17(31),18,20,22,25,27,29-pentadecaene
CID 102040578
3,6-Di(carbazol-9-yl)-9-(4-carbazol-9-ylphenyl)carbazole
CID 102188972

Frequently Asked Questions

What is the IUPAC name of 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
The IUPAC name of 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene (CID 164809325) is 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene.
What is the SMILES notation for 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
The canonical SMILES for 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene is CC(C)(C)c1cc(-c2c(F)ccc3c4c5c6ccccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c(F)ccc7c(c7c8ccccc8n(c23)c74)c56)cc(C(C)(C)C)c1.
What is the InChIKey of 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
The InChIKey is KNZWBOPQPJDAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N2/c1-55(2,3)33-25-31(26-34(29-33)56(4,5)6)45-41(59)23-21-39-49-47-38-18-14-16-20-44(38)62-52-40(50(54(47)62)48-37-17-13-15-19-43(37)61(51(39)45)53(48)49)22-24-42(60)46(52)32-27-35(57(7,8)9)30-36(28-32)58(10,11)12/h13-30H,1-12H3.
What are the key properties of 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene has a molecular weight of 817.08 g/mol, XLogP of 16.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene is sourced from PubChem (CID 164809325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).