3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene

C33H26N4O2 — CID 164625904

IUPAC3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
SMILESCOc1ccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H26N4O2/c1-37-33-25-9-5-4-8-24(25)31-32(35-27-11-7-6-10-26(27)34-31)29(33)28(20-12-16-22(38-2)17-13-20)30(36-37)21-14-18-23(39-3)19-15-21/h4-19,28H,1-3H3
InChIKeyYXMHGFPLGFZHCN-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.94
Rot. Bonds4

About 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene

3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene (PubChem CID 164625904) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
PubChem CID164625904
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
SMILESCOc1ccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H26N4O2/c1-37-33-25-9-5-4-8-24(25)31-32(35-27-11-7-6-10-26(27)34-31)29(33)28(20-12-16-22(38-2)17-13-20)30(36-37)21-14-18-23(39-3)19-15-21/h4-19,28H,1-3H3
InChIKeyYXMHGFPLGFZHCN-UHFFFAOYSA-N
XLogP6.94
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene with MolForge

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Related Compounds

3,4-Bis(3-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene
CID 164613849
6-(4-Methoxyphenyl)-8-methylindolo[3,2-a]phenazine
CID 162419297
15-(4-Methoxyphenyl)-13-methyl-12,26-diazahexacyclo[12.12.0.02,11.05,10.016,25.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 76332925
7-[6-(4-fluorophenyl)-7-[4-(3-methylbutyl)phenyl]benzo[c]carbazol-10-yl]-N-[4-(4-methoxyphenyl)cyclohexa-1,5-dien-1-yl]-N-[4-(4-methoxyphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
CID 163860245
2-Quinoxalin-6-yl-7-[4-(trifluoromethoxy)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 176355419
5-[4-(4-Methoxyphenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]-10-phenylphenazine
CID 176668782
5-[2-(4-Fluorophenyl)-4-(4-methoxyphenyl)-5-methylquinolin-8-yl]-10-phenylphenazine
CID 176668914
2,3-Bis(4-methoxyphenyl)benzo[g]quinoxaline
CID 10318350
11-(4-Methoxyphenyl)-6-phenylbenzo[b]acridine
CID 12965984
2-(6-Methoxynaphthalen-2-yl)-3-phenylquinoxaline
CID 101516203
2-Methoxy-1-(2-methoxybenzo[a]phenazin-1-yl)benzo[a]phenazine
CID 101880730
5,20-Bis(4-methoxyphenyl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
CID 135033995

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
The IUPAC name of 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene (CID 164625904) is 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene is COc1ccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
The InChIKey is YXMHGFPLGFZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-37-33-25-9-5-4-8-24(25)31-32(35-27-11-7-6-10-26(27)34-31)29(33)28(20-12-16-22(38-2)17-13-20)30(36-37)21-14-18-23(39-3)19-15-21/h4-19,28H,1-3H3.
What are the key properties of 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene?
3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene has a molecular weight of 510.60 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methoxyphenyl)-6-methyl-5,6,15,22-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 164625904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).