5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene

C42H26N4O2 — CID 172539556

IUPAC5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
SMILESCc1cnccc1-c1ccc2c(c1)c1c3oc4ccccc4n4c5ccc(-c6ccncc6C)cc5c(c5oc6ccccc6n2c51)c34
InChIInChI=1S/C42H26N4O2/c1-23-21-43-17-15-27(23)25-11-13-31-29(19-25)37-39-42(48-35-9-5-3-7-33(35)45(31)39)38-30-20-26(28-16-18-44-22-24(28)2)12-14-32(30)46-34-8-4-6-10-36(34)47-41(37)40(38)46/h3-22H,1-2H3
InChIKeyJDZXTRBHIWJDSC-UHFFFAOYSA-N
MW618.70 g/mol
LogP11.04
Rot. Bonds2

About 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene

5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene (PubChem CID 172539556) has the molecular formula C42H26N4O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene.

Molecular Properties

Compound Name5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
PubChem CID172539556
Molecular FormulaC42H26N4O2
Molecular Weight618.70 g/mol
Exact Mass618.21
IUPAC Name5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
SMILESCc1cnccc1-c1ccc2c(c1)c1c3oc4ccccc4n4c5ccc(-c6ccncc6C)cc5c(c5oc6ccccc6n2c51)c34
InChIInChI=1S/C42H26N4O2/c1-23-21-43-17-15-27(23)25-11-13-31-29(19-25)37-39-42(48-35-9-5-3-7-33(35)45(31)39)38-30-20-26(28-16-18-44-22-24(28)2)12-14-32(30)46-34-8-4-6-10-36(34)47-41(37)40(38)46/h3-22H,1-2H3
InChIKeyJDZXTRBHIWJDSC-UHFFFAOYSA-N
XLogP11.04
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene with MolForge

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Related Compounds

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11-(1-Fluorocarbazol-9-yl)-3,4,6,16-tetramethyl-8-oxa-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
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5,21-Ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
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5,21-Difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene
CID 172539494

Frequently Asked Questions

What is the IUPAC name of 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene?
The IUPAC name of 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene (CID 172539556) is 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene.
What is the SMILES notation for 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene?
The canonical SMILES for 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene is Cc1cnccc1-c1ccc2c(c1)c1c3oc4ccccc4n4c5ccc(-c6ccncc6C)cc5c(c5oc6ccccc6n2c51)c34.
What is the InChIKey of 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene?
The InChIKey is JDZXTRBHIWJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O2/c1-23-21-43-17-15-27(23)25-11-13-31-29(19-25)37-39-42(48-35-9-5-3-7-33(35)45(31)39)38-30-20-26(28-16-18-44-22-24(28)2)12-14-32(30)46-34-8-4-6-10-36(34)47-41(37)40(38)46/h3-22H,1-2H3.
What are the key properties of 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene?
5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene has a molecular weight of 618.70 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-bis(3-methyl-4-pyridinyl)-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10,12,14,17,19(24),20,22,26,28,30-pentadecaene is sourced from PubChem (CID 172539556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).