13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene

C48H39NO — CID 87503347

IUPAC13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene
SMILESCC1C=Cc2c(c3c(c4ccc5ccccc5c24)OC2C(c4ccccc4)N(c4ccccc4)C(c4ccccc4)C2(c2ccccc2)C3)C1
InChIInChI=1S/C48H39NO/c1-32-26-28-39-41(30-32)42-31-48(36-21-10-4-11-22-36)46(35-19-8-3-9-20-35)49(37-23-12-5-13-24-37)44(34-17-6-2-7-18-34)47(48)50-45(42)40-29-27-33-16-14-15-25-38(33)43(39)40/h2-29,32,44,46-47H,30-31H2,1H3
InChIKeyIWYQZDCMZPHNGC-UHFFFAOYSA-N
MW645.85 g/mol
LogP11.44
Rot. Bonds4

About 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene

13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene (PubChem CID 87503347) has the molecular formula C48H39NO and a molecular weight of 645.85 g/mol. Its IUPAC name is 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene.

Molecular Properties

Compound Name13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene
PubChem CID87503347
Molecular FormulaC48H39NO
Molecular Weight645.85 g/mol
Exact Mass645.30
IUPAC Name13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene
SMILESCC1C=Cc2c(c3c(c4ccc5ccccc5c24)OC2C(c4ccccc4)N(c4ccccc4)C(c4ccccc4)C2(c2ccccc2)C3)C1
InChIInChI=1S/C48H39NO/c1-32-26-28-39-41(30-32)42-31-48(36-21-10-4-11-22-36)46(35-19-8-3-9-20-35)49(37-23-12-5-13-24-37)44(34-17-6-2-7-18-34)47(48)50-45(42)40-29-27-33-16-14-15-25-38(33)43(39)40/h2-29,32,44,46-47H,30-31H2,1H3
InChIKeyIWYQZDCMZPHNGC-UHFFFAOYSA-N
XLogP11.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene?
The IUPAC name of 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene (CID 87503347) is 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene.
What is the SMILES notation for 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene?
The canonical SMILES for 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene is CC1C=Cc2c(c3c(c4ccc5ccccc5c24)OC2C(c4ccccc4)N(c4ccccc4)C(c4ccccc4)C2(c2ccccc2)C3)C1.
What is the InChIKey of 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene?
The InChIKey is IWYQZDCMZPHNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39NO/c1-32-26-28-39-41(30-32)42-31-48(36-21-10-4-11-22-36)46(35-19-8-3-9-20-35)49(37-23-12-5-13-24-37)44(34-17-6-2-7-18-34)47(48)50-45(42)40-29-27-33-16-14-15-25-38(33)43(39)40/h2-29,32,44,46-47H,30-31H2,1H3.
What are the key properties of 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene?
13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene has a molecular weight of 645.85 g/mol, XLogP of 11.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,6,7,8-tetraphenyl-3-oxa-6-azahexacyclo[15.8.0.02,10.04,8.011,16.018,23]pentacosa-1(17),2(10),11(16),14,18,20,22,24-octaene is sourced from PubChem (CID 87503347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).