17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene

C27H15ClN4 — CID 155490731

IUPAC17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene
SMILESClc1cn2c(nc3c4cccnc4c4ncccc4c32)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C27H15ClN4/c28-21-15-32-26-20-12-6-14-30-24(20)23-19(11-5-13-29-23)25(26)31-27(32)22-17(9-4-10-18(21)22)16-7-2-1-3-8-16/h1-15H
InChIKeySCGLFPURDZHYHR-UHFFFAOYSA-N
MW430.90 g/mol
LogP7.06
Rot. Bonds1

About 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene

17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene (PubChem CID 155490731) has the molecular formula C27H15ClN4 and a molecular weight of 430.90 g/mol. Its IUPAC name is 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene.

Molecular Properties

Compound Name17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene
PubChem CID155490731
Molecular FormulaC27H15ClN4
Molecular Weight430.90 g/mol
Exact Mass430.10
IUPAC Name17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene
SMILESClc1cn2c(nc3c4cccnc4c4ncccc4c32)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C27H15ClN4/c28-21-15-32-26-20-12-6-14-30-24(20)23-19(11-5-13-29-23)25(26)31-27(32)22-17(9-4-10-18(21)22)16-7-2-1-3-8-16/h1-15H
InChIKeySCGLFPURDZHYHR-UHFFFAOYSA-N
XLogP7.06
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene?
The IUPAC name of 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene (CID 155490731) is 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene.
What is the SMILES notation for 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene?
The canonical SMILES for 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene is Clc1cn2c(nc3c4cccnc4c4ncccc4c32)c2c(-c3ccccc3)cccc12.
What is the InChIKey of 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene?
The InChIKey is SCGLFPURDZHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClN4/c28-21-15-32-26-20-12-6-14-30-24(20)23-19(11-5-13-29-23)25(26)31-27(32)22-17(9-4-10-18(21)22)16-7-2-1-3-8-16/h1-15H.
What are the key properties of 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene?
17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene has a molecular weight of 430.90 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-22-phenyl-6,9,15,25-tetrazahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8(13),9,11,16,18(23),19,21,24-dodecaene is sourced from PubChem (CID 155490731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).