7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene

C45H32N4 — CID 158773679

IUPAC7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene
SMILESc1ccc(C2c3ccc4n3C35n6c2ccc6C(c2ccccc2)c2ccc(n23)C(c2ccccc2)c2ccc(n25)C4c2ccccc2)cc1
InChIInChI=1S/C45H32N4/c1-5-13-29(14-6-1)41-33-21-23-35-42(30-15-7-2-8-16-30)37-25-27-39-44(32-19-11-4-12-20-32)40-28-26-38-43(31-17-9-3-10-18-31)36-24-22-34(41)47(36)45(46(33)35,48(37)39)49(38)40/h1-28,41-44H
InChIKeyIUHFUONKGYLLTF-UHFFFAOYSA-N
MW628.78 g/mol
LogP9.08
Rot. Bonds4

About 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene

7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene (PubChem CID 158773679) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene.

Molecular Properties

Compound Name7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene
PubChem CID158773679
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC Name7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene
SMILESc1ccc(C2c3ccc4n3C35n6c2ccc6C(c2ccccc2)c2ccc(n23)C(c2ccccc2)c2ccc(n25)C4c2ccccc2)cc1
InChIInChI=1S/C45H32N4/c1-5-13-29(14-6-1)41-33-21-23-35-42(30-15-7-2-8-16-30)37-25-27-39-44(32-19-11-4-12-20-32)40-28-26-38-43(31-17-9-3-10-18-31)36-24-22-34(41)47(36)45(46(33)35,48(37)39)49(38)40/h1-28,41-44H
InChIKeyIUHFUONKGYLLTF-UHFFFAOYSA-N
XLogP9.08
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene?
The IUPAC name of 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene (CID 158773679) is 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene.
What is the SMILES notation for 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene?
The canonical SMILES for 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene is c1ccc(C2c3ccc4n3C35n6c2ccc6C(c2ccccc2)c2ccc(n23)C(c2ccccc2)c2ccc(n25)C4c2ccccc2)cc1.
What is the InChIKey of 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene?
The InChIKey is IUHFUONKGYLLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-5-13-29(14-6-1)41-33-21-23-35-42(30-15-7-2-8-16-30)37-25-27-39-44(32-19-11-4-12-20-32)40-28-26-38-43(31-17-9-3-10-18-31)36-24-22-34(41)47(36)45(46(33)35,48(37)39)49(38)40/h1-28,41-44H.
What are the key properties of 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene?
7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene has a molecular weight of 628.78 g/mol, XLogP of 9.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,17,24-tetraphenyl-2,22,23,25-tetrazaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-3,5,8,10,13,15,18,20-octaene is sourced from PubChem (CID 158773679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).