3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene

C77H45N — CID 152653815

IUPAC3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
SMILESc1ccc2c(c1)ccc1c(-c3ccc4c(ccc5c4c(-c4cccc6c4ccc4ccccc46)cc4c6ncc(-c7cccc8c7ccc7ccccc78)cc6cc(-c6cccc7c6ccc6ccccc67)c45)c3)cccc12
InChIInChI=1S/C77H45N/c1-5-17-54-46(13-1)29-36-67-58(21-9-23-61(54)67)50-33-35-60-51(41-50)34-40-71-75(60)73(66-28-12-26-64-57-20-8-4-16-49(57)32-39-70(64)66)44-74-76(71)72(65-27-11-25-63-56-19-7-3-15-48(56)31-38-69(63)65)43-52-42-53(45-78-77(52)74)59-22-10-24-62-55-18-6-2-14-47(55)30-37-68(59)62/h1-45H
InChIKeyZICIKSJNWRRFTM-UHFFFAOYSA-N
MW984.21 g/mol
LogP21.59
Rot. Bonds4

About 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene

3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene (PubChem CID 152653815) has the molecular formula C77H45N and a molecular weight of 984.21 g/mol. Its IUPAC name is 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene.

Molecular Properties

Compound Name3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
PubChem CID152653815
Molecular FormulaC77H45N
Molecular Weight984.21 g/mol
Exact Mass983.36
IUPAC Name3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
SMILESc1ccc2c(c1)ccc1c(-c3ccc4c(ccc5c4c(-c4cccc6c4ccc4ccccc46)cc4c6ncc(-c7cccc8c7ccc7ccccc78)cc6cc(-c6cccc7c6ccc6ccccc67)c45)c3)cccc12
InChIInChI=1S/C77H45N/c1-5-17-54-46(13-1)29-36-67-58(21-9-23-61(54)67)50-33-35-60-51(41-50)34-40-71-75(60)73(66-28-12-26-64-57-20-8-4-16-49(57)32-39-70(64)66)44-74-76(71)72(65-27-11-25-63-56-19-7-3-15-48(56)31-38-69(63)65)43-52-42-53(45-78-77(52)74)59-22-10-24-62-55-18-6-2-14-47(55)30-37-68(59)62/h1-45H
InChIKeyZICIKSJNWRRFTM-UHFFFAOYSA-N
XLogP21.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.21
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The IUPAC name of 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene (CID 152653815) is 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene.
What is the SMILES notation for 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The canonical SMILES for 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene is c1ccc2c(c1)ccc1c(-c3ccc4c(ccc5c4c(-c4cccc6c4ccc4ccccc46)cc4c6ncc(-c7cccc8c7ccc7ccccc78)cc6cc(-c6cccc7c6ccc6ccccc67)c45)c3)cccc12.
What is the InChIKey of 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
The InChIKey is ZICIKSJNWRRFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H45N/c1-5-17-54-46(13-1)29-36-67-58(21-9-23-61(54)67)50-33-35-60-51(41-50)34-40-71-75(60)73(66-28-12-26-64-57-20-8-4-16-49(57)32-39-70(64)66)44-74-76(71)72(65-27-11-25-63-56-19-7-3-15-48(56)31-38-69(63)65)43-52-42-53(45-78-77(52)74)59-22-10-24-62-55-18-6-2-14-47(55)30-37-68(59)62/h1-45H.
What are the key properties of 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene?
3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene has a molecular weight of 984.21 g/mol, XLogP of 21.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene is sourced from PubChem (CID 152653815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).