12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene

C48H40N4 — CID 137274510

IUPAC12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
SMILESCc1cc(C)c(/C2=c3\cc/c([nH]3)=c3\cccc\c3=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=c3/cc/c([nH]3)=c3\cccc\c3=C3\C=CC2=N3)c(C)c1
InChIInChI=1S/C48H40N4/c1-27-23-29(3)45(30(4)24-27)47-41-19-15-37(49-41)33-11-7-9-13-35(33)39-17-21-43(51-39)48(46-31(5)25-28(2)26-32(46)6)44-22-18-40(52-44)36-14-10-8-12-34(36)38-16-20-42(47)50-38/h7-26,49,52H,1-6H3/b37-33-,38-34-,39-35+,40-36-,47-41+,47-42+,48-43-,48-44+
InChIKeyKCQHFGOXBPUVGE-LFFNOQNESA-N
MW672.88 g/mol
LogP7.12
Rot. Bonds2

About 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene

12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene (PubChem CID 137274510) has the molecular formula C48H40N4 and a molecular weight of 672.88 g/mol. Its IUPAC name is 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene.

Molecular Properties

Compound Name12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
PubChem CID137274510
Molecular FormulaC48H40N4
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
SMILESCc1cc(C)c(/C2=c3\cc/c([nH]3)=c3\cccc\c3=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=c3/cc/c([nH]3)=c3\cccc\c3=C3\C=CC2=N3)c(C)c1
InChIInChI=1S/C48H40N4/c1-27-23-29(3)45(30(4)24-27)47-41-19-15-37(49-41)33-11-7-9-13-35(33)39-17-21-43(51-39)48(46-31(5)25-28(2)26-32(46)6)44-22-18-40(52-44)36-14-10-8-12-34(36)38-16-20-42(47)50-38/h7-26,49,52H,1-6H3/b37-33-,38-34-,39-35+,40-36-,47-41+,47-42+,48-43-,48-44+
InChIKeyKCQHFGOXBPUVGE-LFFNOQNESA-N
XLogP7.12
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene with MolForge

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Related Compounds

5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
CID 5482022
17,22-diphenyl-2,7,12,27-tetrakis(2,4,6-trimethylphenyl)-33,34,35,38-tetrazaheptacyclo[26.2.2.28,11.13,6.113,16.118,21.123,26]octatriaconta-1,3,5,7,9,11,13(35),14,16,18,20,22,24,26(33),27,29,31,36-octadecaene
CID 102225810
10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin
CID 132511166
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
5,10,15-tripyridin-2-yl-21H-corrin
CID 67104657
CID 137270162
CID 137270162
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
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
5,15-bis(2-methoxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91412808
2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene
CID 132566666
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658

Frequently Asked Questions

What is the IUPAC name of 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
The IUPAC name of 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene (CID 137274510) is 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene.
What is the SMILES notation for 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
The canonical SMILES for 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene is Cc1cc(C)c(/C2=c3\cc/c([nH]3)=c3\cccc\c3=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=c3/cc/c([nH]3)=c3\cccc\c3=C3\C=CC2=N3)c(C)c1.
What is the InChIKey of 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
The InChIKey is KCQHFGOXBPUVGE-LFFNOQNESA-N. The full InChI is InChI=1S/C48H40N4/c1-27-23-29(3)45(30(4)24-27)47-41-19-15-37(49-41)33-11-7-9-13-35(33)39-17-21-43(51-39)48(46-31(5)25-28(2)26-32(46)6)44-22-18-40(52-44)36-14-10-8-12-34(36)38-16-20-42(47)50-38/h7-26,49,52H,1-6H3/b37-33-,38-34-,39-35+,40-36-,47-41+,47-42+,48-43-,48-44+.
What are the key properties of 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene?
12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene has a molecular weight of 672.88 g/mol, XLogP of 7.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene is sourced from PubChem (CID 137274510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).