16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C40H34N4O — CID 118915705

IUPAC16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncc6n4c4c(cc(C(C)C)cc54)CC6)cc32)c1
InChIInChI=1S/C40H34N4O/c1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34/h5-8,11-24H,9-10H2,1-4H3
InChIKeyFHYYJPPLIWXQMS-UHFFFAOYSA-N
MW586.74 g/mol
LogP10.27
Rot. Bonds5

About 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 118915705) has the molecular formula C40H34N4O and a molecular weight of 586.74 g/mol. Its IUPAC name is 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

Compound Name16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
PubChem CID118915705
Molecular FormulaC40H34N4O
Molecular Weight586.74 g/mol
Exact Mass586.27
IUPAC Name16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncc6n4c4c(cc(C(C)C)cc54)CC6)cc32)c1
InChIInChI=1S/C40H34N4O/c1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34/h5-8,11-24H,9-10H2,1-4H3
InChIKeyFHYYJPPLIWXQMS-UHFFFAOYSA-N
XLogP10.27
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The IUPAC name of 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 118915705) is 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.
What is the SMILES notation for 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The canonical SMILES for 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncc6n4c4c(cc(C(C)C)cc54)CC6)cc32)c1.
What is the InChIKey of 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The InChIKey is FHYYJPPLIWXQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O/c1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34/h5-8,11-24H,9-10H2,1-4H3.
What are the key properties of 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 586.74 g/mol, XLogP of 10.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 118915705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).