1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene

C44H36N6 — CID 137386747

IUPAC1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
SMILESC=C1CC2c3ccccc3N3C=C(c4ccccc4)N(c4ccccc4)C3C2(C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C44H36N6/c1-30-28-36-35-23-13-14-24-37(35)47-29-39(31-16-6-3-7-17-31)48(32-18-8-4-9-19-32)42(47)44(36,2)43-49(33-20-10-5-11-21-33)40-41(46-27-26-45-40)50(43)38-25-15-12-22-34(30)38/h3-27,29,36,42-43H,1,28H2,2H3
InChIKeyKGYIUNUNENZEDM-UHFFFAOYSA-N
MW648.81 g/mol
LogP9.96
Rot. Bonds3

About 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene

1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene (PubChem CID 137386747) has the molecular formula C44H36N6 and a molecular weight of 648.81 g/mol. Its IUPAC name is 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene.

Molecular Properties

Compound Name1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
PubChem CID137386747
Molecular FormulaC44H36N6
Molecular Weight648.81 g/mol
Exact Mass648.30
IUPAC Name1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene
SMILESC=C1CC2c3ccccc3N3C=C(c4ccccc4)N(c4ccccc4)C3C2(C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C44H36N6/c1-30-28-36-35-23-13-14-24-37(35)47-29-39(31-16-6-3-7-17-31)48(32-18-8-4-9-19-32)42(47)44(36,2)43-49(33-20-10-5-11-21-33)40-41(46-27-26-45-40)50(43)38-25-15-12-22-34(30)38/h3-27,29,36,42-43H,1,28H2,2H3
InChIKeyKGYIUNUNENZEDM-UHFFFAOYSA-N
XLogP9.96
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
The IUPAC name of 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene (CID 137386747) is 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene.
What is the SMILES notation for 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
The canonical SMILES for 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene is C=C1CC2c3ccccc3N3C=C(c4ccccc4)N(c4ccccc4)C3C2(C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21.
What is the InChIKey of 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
The InChIKey is KGYIUNUNENZEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6/c1-30-28-36-35-23-13-14-24-37(35)47-29-39(31-16-6-3-7-17-31)48(32-18-8-4-9-19-32)42(47)44(36,2)43-49(33-20-10-5-11-21-33)40-41(46-27-26-45-40)50(43)38-25-15-12-22-34(30)38/h3-27,29,36,42-43H,1,28H2,2H3.
What are the key properties of 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene?
1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene has a molecular weight of 648.81 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-17-methylidene-3,28,29-triphenyl-3,5,8,10,26,29-hexazaheptacyclo[17.11.0.02,10.04,9.011,16.020,25.026,30]triaconta-4,6,8,11,13,15,20,22,24,27-decaene is sourced from PubChem (CID 137386747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).