22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene

C30H27N — CID 135031023

IUPAC22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene
SMILESCCCCCCn1c2ccccc2c2c3cc4cc5ccccc5cc4cc3ccc21
InChIInChI=1S/C30H27N/c1-2-3-4-9-16-31-28-13-8-7-12-26(28)30-27-20-25-18-22-11-6-5-10-21(22)17-24(25)19-23(27)14-15-29(30)31/h5-8,10-15,17-20H,2-4,9,16H2,1H3
InChIKeySTUXNVVXGAJRFL-UHFFFAOYSA-N
MW401.55 g/mol
LogP8.83
Rot. Bonds5

About 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene

22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene (PubChem CID 135031023) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene.

Molecular Properties

Compound Name22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene
PubChem CID135031023
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene
SMILESCCCCCCn1c2ccccc2c2c3cc4cc5ccccc5cc4cc3ccc21
InChIInChI=1S/C30H27N/c1-2-3-4-9-16-31-28-13-8-7-12-26(28)30-27-20-25-18-22-11-6-5-10-21(22)17-24(25)19-23(27)14-15-29(30)31/h5-8,10-15,17-20H,2-4,9,16H2,1H3
InChIKeySTUXNVVXGAJRFL-UHFFFAOYSA-N
XLogP8.83
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene with MolForge

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Related Compounds

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CID 51040792
2-methylnaphthalene;3-methyl-9-octylcarbazole
CID 167681483
9-hexadecylcarbazole
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benzene;9-octylcarbazole
CID 175067369
9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 142740904
16-butyl-7,25-dimethoxy-16-azaheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
CID 122385437
9-octadecyl-2-octoxycarbazole
CID 15163807
2-dodecoxy-9-dodecylcarbazole
CID 15163810
2-octoxy-9-octylcarbazole
CID 15163804
13,27-dibutyl-5,19-dihexyl-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3,6,8,10,12,14,16,18(26),20,22,24,27-tridecaene
CID 132502576
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439

Frequently Asked Questions

What is the IUPAC name of 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene?
The IUPAC name of 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene (CID 135031023) is 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene.
What is the SMILES notation for 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene?
The canonical SMILES for 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene is CCCCCCn1c2ccccc2c2c3cc4cc5ccccc5cc4cc3ccc21.
What is the InChIKey of 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene?
The InChIKey is STUXNVVXGAJRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N/c1-2-3-4-9-16-31-28-13-8-7-12-26(28)30-27-20-25-18-22-11-6-5-10-21(22)17-24(25)19-23(27)14-15-29(30)31/h5-8,10-15,17-20H,2-4,9,16H2,1H3.
What are the key properties of 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene?
22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene has a molecular weight of 401.55 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 135031023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).