10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene

C46H36N4 — CID 90367000

IUPAC10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene
SMILESc1cncc(-c2cccc(-c3c4c(nc5c3ccc3c5ccc5c(-c6cccc(-c7cccnc7)c6)c6c(nc53)CCCC6)CCCC4)c2)c1
InChIInChI=1S/C46H36N4/c1-3-17-41-37(15-1)43(31-11-5-9-29(25-31)33-13-7-23-47-27-33)39-21-19-36-35(45(39)49-41)20-22-40-44(38-16-2-4-18-42(38)50-46(36)40)32-12-6-10-30(26-32)34-14-8-24-48-28-34/h5-14,19-28H,1-4,15-18H2
InChIKeyNWLXTPUUHOVHAN-UHFFFAOYSA-N
MW644.82 g/mol
LogP11.15
Rot. Bonds4

About 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene

10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene (PubChem CID 90367000) has the molecular formula C46H36N4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene.

Molecular Properties

Compound Name10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene
PubChem CID90367000
Molecular FormulaC46H36N4
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC Name10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene
SMILESc1cncc(-c2cccc(-c3c4c(nc5c3ccc3c5ccc5c(-c6cccc(-c7cccnc7)c6)c6c(nc53)CCCC6)CCCC4)c2)c1
InChIInChI=1S/C46H36N4/c1-3-17-41-37(15-1)43(31-11-5-9-29(25-31)33-13-7-23-47-27-33)39-21-19-36-35(45(39)49-41)20-22-40-44(38-16-2-4-18-42(38)50-46(36)40)32-12-6-10-30(26-32)34-14-8-24-48-28-34/h5-14,19-28H,1-4,15-18H2
InChIKeyNWLXTPUUHOVHAN-UHFFFAOYSA-N
XLogP11.15
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene with MolForge

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Related Compounds

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CID 134445656
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2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
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3-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyridine
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13-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 129289319
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2,4-bis(3-pyridin-3-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 153200165
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947
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CID 126628486

Frequently Asked Questions

What is the IUPAC name of 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene?
The IUPAC name of 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene (CID 90367000) is 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene.
What is the SMILES notation for 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene?
The canonical SMILES for 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene is c1cncc(-c2cccc(-c3c4c(nc5c3ccc3c5ccc5c(-c6cccc(-c7cccnc7)c6)c6c(nc53)CCCC6)CCCC4)c2)c1.
What is the InChIKey of 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene?
The InChIKey is NWLXTPUUHOVHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4/c1-3-17-41-37(15-1)43(31-11-5-9-29(25-31)33-13-7-23-47-27-33)39-21-19-36-35(45(39)49-41)20-22-40-44(38-16-2-4-18-42(38)50-46(36)40)32-12-6-10-30(26-32)34-14-8-24-48-28-34/h5-14,19-28H,1-4,15-18H2.
What are the key properties of 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene?
10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene has a molecular weight of 644.82 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,23-bis(3-pyridin-3-ylphenyl)-3,16-diazahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),10,12,15,17(22),23,25-nonaene is sourced from PubChem (CID 90367000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).