11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene

C56H34N2 — CID 139185884

IUPAC11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
SMILESCc1ccc2c(c1)c1cccnc1c1c2cc2ccc3cccc4ccc1c2c34.Cc1ccc2c(c1)c1cccnc1c1c2cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C28H17N/c2*1-16-7-11-20-23(14-16)21-6-3-13-29-28(21)27-22-12-10-18-5-2-4-17-8-9-19(15-24(20)27)26(22)25(17)18/h2*2-15H,1H3
InChIKeyMFBGIVGMSSEIHU-UHFFFAOYSA-N
MW734.90 g/mol
LogP15.49
Rot. Bonds

About 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene

11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene (PubChem CID 139185884) has the molecular formula C56H34N2 and a molecular weight of 734.90 g/mol. Its IUPAC name is 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene.

Molecular Properties

Compound Name11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
PubChem CID139185884
Molecular FormulaC56H34N2
Molecular Weight734.90 g/mol
Exact Mass734.27
IUPAC Name11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
SMILESCc1ccc2c(c1)c1cccnc1c1c2cc2ccc3cccc4ccc1c2c34.Cc1ccc2c(c1)c1cccnc1c1c2cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C28H17N/c2*1-16-7-11-20-23(14-16)21-6-3-13-29-28(21)27-22-12-10-18-5-2-4-17-8-9-19(15-24(20)27)26(22)25(17)18/h2*2-15H,1H3
InChIKeyMFBGIVGMSSEIHU-UHFFFAOYSA-N
XLogP15.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene?
The IUPAC name of 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene (CID 139185884) is 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene.
What is the SMILES notation for 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene?
The canonical SMILES for 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene is Cc1ccc2c(c1)c1cccnc1c1c2cc2ccc3cccc4ccc1c2c34.Cc1ccc2c(c1)c1cccnc1c1c2cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene?
The InChIKey is MFBGIVGMSSEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H17N/c2*1-16-7-11-20-23(14-16)21-6-3-13-29-28(21)27-22-12-10-18-5-2-4-17-8-9-19(15-24(20)27)26(22)25(17)18/h2*2-15H,1H3.
What are the key properties of 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene?
11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene has a molecular weight of 734.90 g/mol, XLogP of 15.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-azaheptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene is sourced from PubChem (CID 139185884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).