13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

C40H24N4O — CID 135379618

IUPAC13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6c7ccccc7nc6c5c4)cc32)nc1
InChIInChI=1S/C40H24N4O/c1-2-10-26-22-37-32(21-25(26)9-1)29-18-16-27(23-33(29)40-42-34-12-4-6-14-36(34)44(37)40)45-28-17-19-31-30-11-3-5-13-35(30)43(38(31)24-28)39-15-7-8-20-41-39/h1-24H
InChIKeyMEWCWMALHPJGNQ-UHFFFAOYSA-N
MW576.66 g/mol
LogP10.23
Rot. Bonds3

About 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 135379618) has the molecular formula C40H24N4O and a molecular weight of 576.66 g/mol. Its IUPAC name is 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
PubChem CID135379618
Molecular FormulaC40H24N4O
Molecular Weight576.66 g/mol
Exact Mass576.20
IUPAC Name13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6c7ccccc7nc6c5c4)cc32)nc1
InChIInChI=1S/C40H24N4O/c1-2-10-26-22-37-32(21-25(26)9-1)29-18-16-27(23-33(29)40-42-34-12-4-6-14-36(34)44(37)40)45-28-17-19-31-30-11-3-5-13-35(30)43(38(31)24-28)39-15-7-8-20-41-39/h1-24H
InChIKeyMEWCWMALHPJGNQ-UHFFFAOYSA-N
XLogP10.23
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (CID 135379618) is 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6c7ccccc7nc6c5c4)cc32)nc1.
What is the InChIKey of 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is MEWCWMALHPJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O/c1-2-10-26-22-37-32(21-25(26)9-1)29-18-16-27(23-33(29)40-42-34-12-4-6-14-36(34)44(37)40)45-28-17-19-31-30-11-3-5-13-35(30)43(38(31)24-28)39-15-7-8-20-41-39/h1-24H.
What are the key properties of 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 576.66 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 135379618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).