9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene

C32H35N — CID 129224190

IUPAC9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene
SMILESCC1(C)CC(C)(C)c2cc(-c3cc4cc5c(cc4cn3)C3CC4CC6CC5CC46C3)ccc21
InChIInChI=1S/C32H35N/c1-30(2)17-31(3,4)28-11-18(5-6-27(28)30)29-12-19-9-25-20-7-23-13-24-8-21(15-32(23,24)14-20)26(25)10-22(19)16-33-29/h5-6,9-12,16,20-21,23-24H,7-8,13-15,17H2,1-4H3
InChIKeyBREFFFKPSCNVPP-UHFFFAOYSA-N
MW433.64 g/mol
LogP8.25
Rot. Bonds1

About 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene

9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene (PubChem CID 129224190) has the molecular formula C32H35N and a molecular weight of 433.64 g/mol. Its IUPAC name is 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene
PubChem CID129224190
Molecular FormulaC32H35N
Molecular Weight433.64 g/mol
Exact Mass433.28
IUPAC Name9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene
SMILESCC1(C)CC(C)(C)c2cc(-c3cc4cc5c(cc4cn3)C3CC4CC6CC5CC46C3)ccc21
InChIInChI=1S/C32H35N/c1-30(2)17-31(3,4)28-11-18(5-6-27(28)30)29-12-19-9-25-20-7-23-13-24-8-21(15-32(23,24)14-20)26(25)10-22(19)16-33-29/h5-6,9-12,16,20-21,23-24H,7-8,13-15,17H2,1-4H3
InChIKeyBREFFFKPSCNVPP-UHFFFAOYSA-N
XLogP8.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene?
The IUPAC name of 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene (CID 129224190) is 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene.
What is the SMILES notation for 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene?
The canonical SMILES for 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene is CC1(C)CC(C)(C)c2cc(-c3cc4cc5c(cc4cn3)C3CC4CC6CC5CC46C3)ccc21.
What is the InChIKey of 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene?
The InChIKey is BREFFFKPSCNVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N/c1-30(2)17-31(3,4)28-11-18(5-6-27(28)30)29-12-19-9-25-20-7-23-13-24-8-21(15-32(23,24)14-20)26(25)10-22(19)16-33-29/h5-6,9-12,16,20-21,23-24H,7-8,13-15,17H2,1-4H3.
What are the key properties of 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene?
9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene has a molecular weight of 433.64 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8-azahexacyclo[12.4.1.13,18.01,16.04,13.06,11]icosa-4(13),5,7,9,11-pentaene is sourced from PubChem (CID 129224190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).