(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene

C38H34N6 — CID 139142362

IUPAC(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene
SMILESCC1(C)C(C2=C/Nc3ccccc3/N=C/C(=C3Nc4ccccc4C3(C)C)/C=N/c3ccccc3\N=C\2)=Nc2ccccc21
InChIInChI=1S/C38H34N6/c1-37(2)27-13-5-7-15-29(27)43-35(37)25-21-39-31-17-9-11-19-33(31)41-23-26(24-42-34-20-12-10-18-32(34)40-22-25)36-38(3,4)28-14-6-8-16-30(28)44-36/h5-24,39,44H,1-4H3/b25-21+,36-26?,40-22+,41-23+,42-24+
InChIKeyGZYHLZOBXORUMS-HZICESOISA-N
MW574.73 g/mol
LogP9.52
Rot. Bonds1

About (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene

(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene (PubChem CID 139142362) has the molecular formula C38H34N6 and a molecular weight of 574.73 g/mol. Its IUPAC name is (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene
PubChem CID139142362
Molecular FormulaC38H34N6
Molecular Weight574.73 g/mol
Exact Mass574.28
IUPAC Name(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene
SMILESCC1(C)C(C2=C/Nc3ccccc3/N=C/C(=C3Nc4ccccc4C3(C)C)/C=N/c3ccccc3\N=C\2)=Nc2ccccc21
InChIInChI=1S/C38H34N6/c1-37(2)27-13-5-7-15-29(27)43-35(37)25-21-39-31-17-9-11-19-33(31)41-23-26(24-42-34-20-12-10-18-32(34)40-22-25)36-38(3,4)28-14-6-8-16-30(28)44-36/h5-24,39,44H,1-4H3/b25-21+,36-26?,40-22+,41-23+,42-24+
InChIKeyGZYHLZOBXORUMS-HZICESOISA-N
XLogP9.52
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene?
The IUPAC name of (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene (CID 139142362) is (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene.
What is the SMILES notation for (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene?
The canonical SMILES for (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene is CC1(C)C(C2=C/Nc3ccccc3/N=C/C(=C3Nc4ccccc4C3(C)C)/C=N/c3ccccc3\N=C\2)=Nc2ccccc21.
What is the InChIKey of (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene?
The InChIKey is GZYHLZOBXORUMS-HZICESOISA-N. The full InChI is InChI=1S/C38H34N6/c1-37(2)27-13-5-7-15-29(27)43-35(37)25-21-39-31-17-9-11-19-33(31)41-23-26(24-42-34-20-12-10-18-32(34)40-22-25)36-38(3,4)28-14-6-8-16-30(28)44-36/h5-24,39,44H,1-4H3/b25-21+,36-26?,40-22+,41-23+,42-24+.
What are the key properties of (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene?
(4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene has a molecular weight of 574.73 g/mol, XLogP of 9.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,3-dimethylindol-2-yl)-15-(3,3-dimethyl-1H-indol-2-ylidene)-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,16,18,20-decaene is sourced from PubChem (CID 139142362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).