2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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

C38H26N6 — CID 132917075

IUPAC2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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=c2cc3ccc2c2ccc(cc2N1C)nc#cc#cnc1ccc2c(c1)N(C)C(C)=c1cc(ccc12)[nH]c#cc#c[nH]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/b41-29-,42-30?
InChIKeyHFALYMUZJWQWPY-HFBNTZNBSA-N
MW566.67 g/mol
LogP5.80
Rot. Bonds

About 2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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 132917075) has the molecular formula C38H26N6 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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 CID132917075
Molecular FormulaC38H26N6
Molecular Weight566.67 g/mol
Exact Mass566.22
IUPAC Name2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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=c2cc3ccc2c2ccc(cc2N1C)nc#cc#cnc1ccc2c(c1)N(C)C(C)=c1cc(ccc12)[nH]c#cc#c[nH]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/b41-29-,42-30?
InChIKeyHFALYMUZJWQWPY-HFBNTZNBSA-N
XLogP5.80
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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 132917075) is 2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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=c2cc3ccc2c2ccc(cc2N1C)nc#cc#cnc1ccc2c(c1)N(C)C(C)=c1cc(ccc12)[nH]c#cc#c[nH]3.
What is the InChIKey of 2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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-N. 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/b41-29-,42-30?.
What are the key properties of 2,3,20,21-tetramethyl-2,9,14,21,27,32-hexazaheptacyclo[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-2,9,14,21,27,32-hexazaheptacyclo[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 566.67 g/mol, XLogP of 5.80, 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-2,9,14,21,27,32-hexazaheptacyclo[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 132917075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).