7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene

C35H31N — CID 144990231

IUPAC7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene
SMILESCc1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H15N.2C7H8/c1-13-8-10-16-15(12-13)9-11-18-17-6-2-4-14-5-3-7-19(20(14)17)22-21(16)18;2*1-7-5-3-2-4-6-7/h2-12,22H,1H3;2*2-6H,1H3
InChIKeyCQRAZQGIZKIACF-UHFFFAOYSA-N
MW465.64 g/mol
LogP10.02
Rot. Bonds

About 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene

7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene (PubChem CID 144990231) has the molecular formula C35H31N and a molecular weight of 465.64 g/mol. Its IUPAC name is 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene.

Molecular Properties

Compound Name7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene
PubChem CID144990231
Molecular FormulaC35H31N
Molecular Weight465.64 g/mol
Exact Mass465.25
IUPAC Name7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene
SMILESCc1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H15N.2C7H8/c1-13-8-10-16-15(12-13)9-11-18-17-6-2-4-14-5-3-7-19(20(14)17)22-21(16)18;2*1-7-5-3-2-4-6-7/h2-12,22H,1H3;2*2-6H,1H3
InChIKeyCQRAZQGIZKIACF-UHFFFAOYSA-N
XLogP10.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene?
The IUPAC name of 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene (CID 144990231) is 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene.
What is the SMILES notation for 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene?
The canonical SMILES for 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene is Cc1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene?
The InChIKey is CQRAZQGIZKIACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N.2C7H8/c1-13-8-10-16-15(12-13)9-11-18-17-6-2-4-14-5-3-7-19(20(14)17)22-21(16)18;2*1-7-5-3-2-4-6-7/h2-12,22H,1H3;2*2-6H,1H3.
What are the key properties of 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene?
7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene has a molecular weight of 465.64 g/mol, XLogP of 10.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13,15,17(21),18-decaene;toluene is sourced from PubChem (CID 144990231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).