2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne

C42H34N6 — CID 101123654

IUPAC2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne
SMILESCC1=c2cc3ccc2=c2cc/c(cc2N1C)=N\CC#CC#CC/N=c1\ccc2c(c1)N(C)C(C)=c1cc(ccc1=2)NCC#CC#CCN3
InChIInChI=1S/C42H34N6/c1-29-39-25-31-13-17-35(39)37-19-15-33(27-41(37)47(29)3)45-23-11-7-8-12-24-46-34-16-20-38-36-18-14-32(44-22-10-6-5-9-21-43-31)26-40(36)30(2)48(4)42(38)28-34/h13-20,25-28,43-44H,21-24H2,1-4H3/b45-33+,46-34+
InChIKeyKHQRKPFVPAYBNE-NCOOAAOESA-N
MW622.78 g/mol
LogP3.21
Rot. Bonds

About 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne

2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne (PubChem CID 101123654) has the molecular formula C42H34N6 and a molecular weight of 622.78 g/mol. Its IUPAC name is 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne.

Molecular Properties

Compound Name2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne
PubChem CID101123654
Molecular FormulaC42H34N6
Molecular Weight622.78 g/mol
Exact Mass622.28
IUPAC Name2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne
SMILESCC1=c2cc3ccc2=c2cc/c(cc2N1C)=N\CC#CC#CC/N=c1\ccc2c(c1)N(C)C(C)=c1cc(ccc1=2)NCC#CC#CCN3
InChIInChI=1S/C42H34N6/c1-29-39-25-31-13-17-35(39)37-19-15-33(27-41(37)47(29)3)45-23-11-7-8-12-24-46-34-16-20-38-36-18-14-32(44-22-10-6-5-9-21-43-31)26-40(36)30(2)48(4)42(38)28-34/h13-20,25-28,43-44H,21-24H2,1-4H3/b45-33+,46-34+
InChIKeyKHQRKPFVPAYBNE-NCOOAAOESA-N
XLogP3.21
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.78
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne?
The IUPAC name of 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne (CID 101123654) is 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne.
What is the SMILES notation for 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne?
The canonical SMILES for 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne is CC1=c2cc3ccc2=c2cc/c(cc2N1C)=N\CC#CC#CC/N=c1\ccc2c(c1)N(C)C(C)=c1cc(ccc1=2)NCC#CC#CCN3.
What is the InChIKey of 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne?
The InChIKey is KHQRKPFVPAYBNE-NCOOAAOESA-N. The full InChI is InChI=1S/C42H34N6/c1-29-39-25-31-13-17-35(39)37-19-15-33(27-41(37)47(29)3)45-23-11-7-8-12-24-46-34-16-20-38-36-18-14-32(44-22-10-6-5-9-21-43-31)26-40(36)30(2)48(4)42(38)28-34/h13-20,25-28,43-44H,21-24H2,1-4H3/b45-33+,46-34+.
What are the key properties of 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne?
2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne has a molecular weight of 622.78 g/mol, XLogP of 3.21, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,22,23-tetramethyl-2,9,16,23,29,36-hexazaheptacyclo[35.3.1.14,8.117,21.124,28.05,40.020,25]tetratetraconta-1(41),3,5(40),6,8(44),17(43),18,20(25),21,24(42),26,28,36,38-tetradecaen-11,13,31,33-tetrayne is sourced from PubChem (CID 101123654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).