39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene

C44H28N4 — CID 153310633

IUPAC39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene
SMILESc1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)-c1ccc(cc1)-c1cccc(n1)-c1cccc(n1)-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C44H28N4/c1-5-37-33-21-13-29(14-22-33)30-17-25-35(26-18-30)39-7-3-11-43(47-39)44-12-4-8-40(48-44)36-27-19-32(20-28-36)31-15-23-34(24-16-31)38-6-2-10-42(46-38)41(9-1)45-37/h1-28H
InChIKeyRJFFWOGWYXFBSA-UHFFFAOYSA-N
MW612.74 g/mol
LogP10.92
Rot. Bonds

About 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene

39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene (PubChem CID 153310633) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene.

Molecular Properties

Compound Name39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene
PubChem CID153310633
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene
SMILESc1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)-c1ccc(cc1)-c1cccc(n1)-c1cccc(n1)-c1ccc(cc1)-c1ccc-2cc1
InChIInChI=1S/C44H28N4/c1-5-37-33-21-13-29(14-22-33)30-17-25-35(26-18-30)39-7-3-11-43(47-39)44-12-4-8-40(48-44)36-27-19-32(20-28-36)31-15-23-34(24-16-31)38-6-2-10-42(46-38)41(9-1)45-37/h1-28H
InChIKeyRJFFWOGWYXFBSA-UHFFFAOYSA-N
XLogP10.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene with MolForge

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Related Compounds

2,6-bis(4-iodophenyl)pyridine
CID 151922265
3-(6-phenyl-2-pyridinyl)-6-[6-(6-phenyl-2-pyridinyl)pyridazin-3-yl]pyridazine
CID 67041293
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696
2-phenyl-9-[6-(9-phenyl-1,10-phenanthrolin-2-yl)-2-pyridinyl]-1,10-phenanthroline
CID 129265651
2-methyl-6-(6-phenyl-2-pyridinyl)pyridine
CID 14698682
2-phenyl-6-pyridin-2-ylpyridine;platinum(2+)
CID 161405876
iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 159332179
[4-[6-[6-(4,6-diphenyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]phenyl]-triethylsilane
CID 176645706
bis(4-[4-[3-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyridine);2-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 161135007
4-(4-methylphenyl)-2,6-bis(6-methyl-2-pyridinyl)pyridine
CID 177498154
2,4-diphenyl-6-[6-[4-phenyl-6-(6-phenyl-2-pyridinyl)-2-pyridinyl]-3-pyridinyl]-1,3,5-triazine
CID 164816912
2-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]quinoline
CID 170652153

Frequently Asked Questions

What is the IUPAC name of 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene?
The IUPAC name of 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene (CID 153310633) is 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene.
What is the SMILES notation for 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene?
The canonical SMILES for 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene is c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)-c1ccc(cc1)-c1cccc(n1)-c1cccc(n1)-c1ccc(cc1)-c1ccc-2cc1.
What is the InChIKey of 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene?
The InChIKey is RJFFWOGWYXFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-5-37-33-21-13-29(14-22-33)30-17-25-35(26-18-30)39-7-3-11-43(47-39)44-12-4-8-40(48-44)36-27-19-32(20-28-36)31-15-23-34(24-16-31)38-6-2-10-42(46-38)41(9-1)45-37/h1-28H.
What are the key properties of 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene?
39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene has a molecular weight of 612.74 g/mol, XLogP of 10.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene is sourced from PubChem (CID 153310633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).