2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne

C38H28N6+2 — CID 132917074

IUPAC2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne
SMILESCC1=c2cc3ccc2=c2ccc(cc2N1C)=NC#CC#C/N=c1\ccc2c(c1)N(C)C(C)=c1cc(ccc1=2)[NH2+]C#CC#C[NH2+]3
InChIInChI=1S/C38H26N6/c1-25-35-21-27-9-13-31(35)33-15-11-29(23-37(33)43(25)3)41-19-7-8-20-42-30-12-16-34-32-14-10-28(40-18-6-5-17-39-27)22-36(32)26(2)44(4)38(34)24-30/h9-16,21-24,39-40H,1-4H3/p+2/b41-29-,42-30?
InChIKeyHFALYMUZJWQWPY-HFBNTZNBSA-P
MW568.68 g/mol
LogP0.60
Rot. Bonds

About 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne

2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne (PubChem CID 132917074) has the molecular formula C38H28N6+2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne.

Molecular Properties

Compound Name2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne
PubChem CID132917074
Molecular FormulaC38H28N6+2
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Name2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne
SMILESCC1=c2cc3ccc2=c2ccc(cc2N1C)=NC#CC#C/N=c1\ccc2c(c1)N(C)C(C)=c1cc(ccc1=2)[NH2+]C#CC#C[NH2+]3
InChIInChI=1S/C38H26N6/c1-25-35-21-27-9-13-31(35)33-15-11-29(23-37(33)43(25)3)41-19-7-8-20-42-30-12-16-34-32-14-10-28(40-18-6-5-17-39-27)22-36(32)26(2)44(4)38(34)24-30/h9-16,21-24,39-40H,1-4H3/p+2/b41-29-,42-30?
InChIKeyHFALYMUZJWQWPY-HFBNTZNBSA-P
XLogP0.60
TPSA64.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne?
The IUPAC name of 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne (CID 132917074) is 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne.
What is the SMILES notation for 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne?
The canonical SMILES for 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne is CC1=c2cc3ccc2=c2ccc(cc2N1C)=NC#CC#C/N=c1\ccc2c(c1)N(C)C(C)=c1cc(ccc1=2)[NH2+]C#CC#C[NH2+]3.
What is the InChIKey of 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne?
The InChIKey is HFALYMUZJWQWPY-HFBNTZNBSA-P. The full InChI is InChI=1S/C38H26N6/c1-25-35-21-27-9-13-31(35)33-15-11-29(23-37(33)43(25)3)41-19-7-8-20-42-30-12-16-34-32-14-10-28(40-18-6-5-17-39-27)22-36(32)26(2)44(4)38(34)24-30/h9-16,21-24,39-40H,1-4H3/p+2/b41-29-,42-30?.
What are the key properties of 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne?
2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne has a molecular weight of 568.68 g/mol, XLogP of 0.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,20,21-tetramethyl-2,21,27,32-tetraza-9,14-diazoniaheptacyclo[31.3.1.14,8.115,19.122,26.05,36.018,23]tetraconta-1(37),3,5(36),6,8(40),15(39),16,18(23),19,22(38),24,26,32,34-tetradecaen-10,12,28,30-tetrayne is sourced from PubChem (CID 132917074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).