(7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C30H36N4 — CID 139038082

IUPAC(7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESC/C1=C(\C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)/C(C)=C(/C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C30H36N4/c1-17-18(2)22-10-14-26(32-22)30(7,8)28-16-12-24(34-28)20(4)19(3)23-11-15-27(33-23)29(5,6)25-13-9-21(17)31-25/h9-16,31-34H,1-8H3/b18-17-,20-19-
InChIKeyCMBWJBUPBKDGFT-RXGVRZIVSA-N
MW452.65 g/mol
LogP7.87
Rot. Bonds

About (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene

(7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 139038082) has the molecular formula C30H36N4 and a molecular weight of 452.65 g/mol. Its IUPAC name is (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name(7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID139038082
Molecular FormulaC30H36N4
Molecular Weight452.65 g/mol
Exact Mass452.29
IUPAC Name(7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESC/C1=C(\C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)/C(C)=C(/C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2
InChIInChI=1S/C30H36N4/c1-17-18(2)22-10-14-26(32-22)30(7,8)28-16-12-24(34-28)20(4)19(3)23-11-15-27(33-23)29(5,6)25-13-9-21(17)31-25/h9-16,31-34H,1-8H3/b18-17-,20-19-
InChIKeyCMBWJBUPBKDGFT-RXGVRZIVSA-N
XLogP7.87
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 139038082) is (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene is C/C1=C(\C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)/C(C)=C(/C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2.
What is the InChIKey of (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is CMBWJBUPBKDGFT-RXGVRZIVSA-N. The full InChI is InChI=1S/C30H36N4/c1-17-18(2)22-10-14-26(32-22)30(7,8)28-16-12-24(34-28)20(4)19(3)23-11-15-27(33-23)29(5,6)25-13-9-21(17)31-25/h9-16,31-34H,1-8H3/b18-17-,20-19-.
What are the key properties of (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
(7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 452.65 g/mol, XLogP of 7.87, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,18Z)-2,2,7,8,13,13,18,19-octamethyl-23,24,25,26-tetrazapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 139038082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).