3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

C42H29N5 — CID 58454085

IUPAC3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESCc1c(C)n(-c2cccc(-c3ccncc3)n2)c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c12
InChIInChI=1S/C42H29N5/c1-26-27(2)47(39-16-8-14-37(46-39)29-19-23-44-24-20-29)42-33-12-6-4-10-31(33)35-25-34(30-9-3-5-11-32(30)41(35)40(26)42)38-15-7-13-36(45-38)28-17-21-43-22-18-28/h3-25H,1-2H3
InChIKeySNDZJQGFFGYPKI-UHFFFAOYSA-N
MW603.73 g/mol
LogP10.29
Rot. Bonds4

About 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (PubChem CID 58454085) has the molecular formula C42H29N5 and a molecular weight of 603.73 g/mol. Its IUPAC name is 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
PubChem CID58454085
Molecular FormulaC42H29N5
Molecular Weight603.73 g/mol
Exact Mass603.24
IUPAC Name3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESCc1c(C)n(-c2cccc(-c3ccncc3)n2)c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c12
InChIInChI=1S/C42H29N5/c1-26-27(2)47(39-16-8-14-37(46-39)29-19-23-44-24-20-29)42-33-12-6-4-10-31(33)35-25-34(30-9-3-5-11-32(30)41(35)40(26)42)38-15-7-13-36(45-38)28-17-21-43-22-18-28/h3-25H,1-2H3
InChIKeySNDZJQGFFGYPKI-UHFFFAOYSA-N
XLogP10.29
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene with MolForge

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Related Compounds

3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454119
3,4-dimethyl-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454080
19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414584
15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454060
12-(6-phenyl-2-pyridinyl)-11-(4-triphenylen-1-ylphenyl)indolo[2,3-a]carbazole
CID 118150729
26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene
CID 137390812
5,7-bis[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]indolo[2,3-b]carbazole
CID 58570110
2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
CID 145129513
5,7-bis(6-phenyl-2-pyridinyl)indolo[2,3-b]carbazole
CID 58038356
5-[3,5-bis[3-(6-pyridin-4-yl-2-pyridinyl)phenyl]phenyl]-11,12-diphenylindolo[2,3-a]carbazole
CID 164785763
3,4,15,16-tetramethyl-5,17-bis(1,10-phenanthrolin-3-yl)-5,17-diazahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-1(13),2(6),3,7,9,11,14(18),15,19,21,23-undecaene
CID 58454020
9-[6-[6-(4-phenylphenyl)-2-pyridinyl]-2-pyridinyl]pyrido[3,4-b]indole
CID 59480347

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The IUPAC name of 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (CID 58454085) is 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is Cc1c(C)n(-c2cccc(-c3ccncc3)n2)c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c12.
What is the InChIKey of 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The InChIKey is SNDZJQGFFGYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N5/c1-26-27(2)47(39-16-8-14-37(46-39)29-19-23-44-24-20-29)42-33-12-6-4-10-31(33)35-25-34(30-9-3-5-11-32(30)41(35)40(26)42)38-15-7-13-36(45-38)28-17-21-43-22-18-28/h3-25H,1-2H3.
What are the key properties of 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene has a molecular weight of 603.73 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58454085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).