7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene

C46H76N4 — CID 101021568

IUPAC7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene
SMILESC1CCCN2CCCC3=C4CCCN(CCC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C46H76N4/c1-3-7-27-47-31-11-19-39-41-21-13-33-48(28-8-4-1)34-14-22-42-40(20-12-32-47)44-24-16-36-49-29-9-5-2-6-10-30-50(38-18-26-46(42)44)37-17-25-45(41)43(39)23-15-35-49/h1-38H2
InChIKeyPOQMHBGGJLZGGB-UHFFFAOYSA-N
MW685.14 g/mol
LogP10.62
Rot. Bonds

About 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene

7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene (PubChem CID 101021568) has the molecular formula C46H76N4 and a molecular weight of 685.14 g/mol. Its IUPAC name is 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene.

Molecular Properties

Compound Name7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene
PubChem CID101021568
Molecular FormulaC46H76N4
Molecular Weight685.14 g/mol
Exact Mass684.61
IUPAC Name7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene
SMILESC1CCCN2CCCC3=C4CCCN(CCC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCCN(CCCC3=C4CCC1)CCC2
InChIInChI=1S/C46H76N4/c1-3-7-27-47-31-11-19-39-41-21-13-33-48(28-8-4-1)34-14-22-42-40(20-12-32-47)44-24-16-36-49-29-9-5-2-6-10-30-50(38-18-26-46(42)44)37-17-25-45(41)43(39)23-15-35-49/h1-38H2
InChIKeyPOQMHBGGJLZGGB-UHFFFAOYSA-N
XLogP10.62
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.14
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene?
The IUPAC name of 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene (CID 101021568) is 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene.
What is the SMILES notation for 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene?
The canonical SMILES for 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene is C1CCCN2CCCC3=C4CCCN(CCC1)CCCC1=C(CCC2)C2=C1CCCN1CCCCCCCN(CCCC3=C4CCC1)CCC2.
What is the InChIKey of 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene?
The InChIKey is POQMHBGGJLZGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N4/c1-3-7-27-47-31-11-19-39-41-21-13-33-48(28-8-4-1)34-14-22-42-40(20-12-32-47)44-24-16-36-49-29-9-5-2-6-10-30-50(38-18-26-46(42)44)37-17-25-45(41)43(39)23-15-35-49/h1-38H2.
What are the key properties of 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene?
7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene has a molecular weight of 685.14 g/mol, XLogP of 10.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15,26,34-tetrazaheptacyclo[24.12.3.32,15.37,20.321,34.03,38.019,22]pentaconta-1(38),2,19,21-tetraene is sourced from PubChem (CID 101021568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).