(26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene

C43H40N4 — CID 173488077

IUPAC(26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene
SMILESCC1=C(C)/C2=C/C3NC(=C(C)C3C)/C=c3\[nH]c(c(C)c3C)=CC3=Nc4c(cc5c6ccccc6c6ccccc6c5c4C1=N2)C3(C)C
InChIInChI=1S/C43H40N4/c1-21-22(2)35-19-36-25(5)26(6)41(46-36)40-39-30-16-12-11-14-28(30)27-13-9-10-15-29(27)31(39)17-32-42(40)47-38(43(32,7)8)20-37-24(4)23(3)34(45-37)18-33(21)44-35/h9-20,22,35,44-45H,1-8H3/b34-18-,36-19+,37-20?
InChIKeyYWVFZPNYHWQFRL-ZYLUWNOESA-N
MW612.82 g/mol
LogP8.63
Rot. Bonds

About (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene

(26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene (PubChem CID 173488077) has the molecular formula C43H40N4 and a molecular weight of 612.82 g/mol. Its IUPAC name is (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene.

Molecular Properties

Compound Name(26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene
PubChem CID173488077
Molecular FormulaC43H40N4
Molecular Weight612.82 g/mol
Exact Mass612.33
IUPAC Name(26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene
SMILESCC1=C(C)/C2=C/C3NC(=C(C)C3C)/C=c3\[nH]c(c(C)c3C)=CC3=Nc4c(cc5c6ccccc6c6ccccc6c5c4C1=N2)C3(C)C
InChIInChI=1S/C43H40N4/c1-21-22(2)35-19-36-25(5)26(6)41(46-36)40-39-30-16-12-11-14-28(30)27-13-9-10-15-29(27)31(39)17-32-42(40)47-38(43(32,7)8)20-37-24(4)23(3)34(45-37)18-33(21)44-35/h9-20,22,35,44-45H,1-8H3/b34-18-,36-19+,37-20?
InChIKeyYWVFZPNYHWQFRL-ZYLUWNOESA-N
XLogP8.63
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene?
The IUPAC name of (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene (CID 173488077) is (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene.
What is the SMILES notation for (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene?
The canonical SMILES for (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene is CC1=C(C)/C2=C/C3NC(=C(C)C3C)/C=c3\[nH]c(c(C)c3C)=CC3=Nc4c(cc5c6ccccc6c6ccccc6c5c4C1=N2)C3(C)C.
What is the InChIKey of (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene?
The InChIKey is YWVFZPNYHWQFRL-ZYLUWNOESA-N. The full InChI is InChI=1S/C43H40N4/c1-21-22(2)35-19-36-25(5)26(6)41(46-36)40-39-30-16-12-11-14-28(30)27-13-9-10-15-29(27)31(39)17-32-42(40)47-38(43(32,7)8)20-37-24(4)23(3)34(45-37)18-33(21)44-35/h9-20,22,35,44-45H,1-8H3/b34-18-,36-19+,37-20?.
What are the key properties of (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene?
(26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene has a molecular weight of 612.82 g/mol, XLogP of 8.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (26Z,32Z)-24,25,29,30,34,35,39,39-octamethyl-20,36,37,38-tetrazanonacyclo[31.2.1.118,21.123,26.128,31.02,19.03,16.04,9.010,15]nonatriaconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,32,34-heptadecaene is sourced from PubChem (CID 173488077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).