2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene

C50H29Cl4N3 — CID 135424566

IUPAC2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
SMILESClc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(Cl)cc3)=c3/cc/c([nH]3)=C(\c3ccc(Cl)cc3)C3=N/C(=C(/c4ccc(Cl)cc4)c4cc2c2cccccc4-2)C=C3)cc1
InChIInChI=1S/C50H29Cl4N3/c51-33-14-6-29(7-15-33)47-39-28-40(38-5-3-1-2-4-37(38)39)48(30-8-16-34(52)17-9-30)42-23-25-44(56-42)50(32-12-20-36(54)21-13-32)46-27-26-45(57-46)49(43-24-22-41(47)55-43)31-10-18-35(53)19-11-31/h1-28,57H/b47-41-,48-42-,49-45-,50-46-
InChIKeyRHSILSQMGSOIOU-HTMIEPNNSA-N
MW813.62 g/mol
LogP12.39
Rot. Bonds4

About 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene

2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene (PubChem CID 135424566) has the molecular formula C50H29Cl4N3 and a molecular weight of 813.62 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
PubChem CID135424566
Molecular FormulaC50H29Cl4N3
Molecular Weight813.62 g/mol
Exact Mass811.11
IUPAC Name2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
SMILESClc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(Cl)cc3)=c3/cc/c([nH]3)=C(\c3ccc(Cl)cc3)C3=N/C(=C(/c4ccc(Cl)cc4)c4cc2c2cccccc4-2)C=C3)cc1
InChIInChI=1S/C50H29Cl4N3/c51-33-14-6-29(7-15-33)47-39-28-40(38-5-3-1-2-4-37(38)39)48(30-8-16-34(52)17-9-30)42-23-25-44(56-42)50(32-12-20-36(54)21-13-32)46-27-26-45(57-46)49(43-24-22-41(47)55-43)31-10-18-35(53)19-11-31/h1-28,57H/b47-41-,48-42-,49-45-,50-46-
InChIKeyRHSILSQMGSOIOU-HTMIEPNNSA-N
XLogP12.39
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.62
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene with MolForge

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Related Compounds

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(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
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4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
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5,10,15-tripyridin-2-yl-21H-corrin
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4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
2,7,12,17-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide
CID 25170698
4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline
CID 91082782
4-[(6Z,12Z,16Z)-7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),4,6,8,10,12,14,16,18-decaen-2-ylidene]cyclohexa-2,5-dien-1-one
CID 10908509
2,7,12,17-tetrakis(4-methylphenyl)-24-[[2-[[2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-yl]methyl]phenyl]methyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
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(10Z,14Z,19Z)-5-butyl-5,10,15,20-tetraphenyl-22,23-dihydro-21H-porphyrin
CID 10919474
(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen
CID 142967395
(5R,10Z,14Z,19Z)-22-methyl-5,10,15,20-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 136806099

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene?
The IUPAC name of 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene (CID 135424566) is 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene?
The canonical SMILES for 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene is Clc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(Cl)cc3)=c3/cc/c([nH]3)=C(\c3ccc(Cl)cc3)C3=N/C(=C(/c4ccc(Cl)cc4)c4cc2c2cccccc4-2)C=C3)cc1.
What is the InChIKey of 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene?
The InChIKey is RHSILSQMGSOIOU-HTMIEPNNSA-N. The full InChI is InChI=1S/C50H29Cl4N3/c51-33-14-6-29(7-15-33)47-39-28-40(38-5-3-1-2-4-37(38)39)48(30-8-16-34(52)17-9-30)42-23-25-44(56-42)50(32-12-20-36(54)21-13-32)46-27-26-45(57-46)49(43-24-22-41(47)55-43)31-10-18-35(53)19-11-31/h1-28,57H/b47-41-,48-42-,49-45-,50-46-.
What are the key properties of 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene?
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene has a molecular weight of 813.62 g/mol, XLogP of 12.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene is sourced from PubChem (CID 135424566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).