8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C29H24N2 — CID 164749157

IUPAC8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCC(C)(C)c1ccc2cnc3c(c2c1)N(c1ccccc1)c1cccc2cccc-3c12
InChIInChI=1S/C29H24N2/c1-29(2,3)21-16-15-20-18-30-27-23-13-7-9-19-10-8-14-25(26(19)23)31(28(27)24(20)17-21)22-11-5-4-6-12-22/h4-18H,1-3H3
InChIKeyMCBBIEPYFPMPKH-UHFFFAOYSA-N
MW400.53 g/mol
LogP8.14
Rot. Bonds1

About 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164749157) has the molecular formula C29H24N2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID164749157
Molecular FormulaC29H24N2
Molecular Weight400.53 g/mol
Exact Mass400.19
IUPAC Name8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCC(C)(C)c1ccc2cnc3c(c2c1)N(c1ccccc1)c1cccc2cccc-3c12
InChIInChI=1S/C29H24N2/c1-29(2,3)21-16-15-20-18-30-27-23-13-7-9-19-10-8-14-25(26(19)23)31(28(27)24(20)17-21)22-11-5-4-6-12-22/h4-18H,1-3H3
InChIKeyMCBBIEPYFPMPKH-UHFFFAOYSA-N
XLogP8.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

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CID 118533012

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164749157) is 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is CC(C)(C)c1ccc2cnc3c(c2c1)N(c1ccccc1)c1cccc2cccc-3c12.
What is the InChIKey of 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is MCBBIEPYFPMPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2/c1-29(2,3)21-16-15-20-18-30-27-23-13-7-9-19-10-8-14-25(26(19)23)31(28(27)24(20)17-21)22-11-5-4-6-12-22/h4-18H,1-3H3.
What are the key properties of 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 400.53 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-12-phenyl-3,12-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164749157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).