3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen

C57H55N3 — CID 157347459

IUPAC3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen
SMILESC=C=C=C=C=Cn1c2ccccc2c2ccc3c(ccc4c5ccccc5n(CCCCCC)c34)c21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc2c(c1)Cc1c-2ccc2c1ccc1c3ccccc3[nH]c21
InChIInChI=1S/C34H28N2.C23H15N.6H2/c1-3-5-7-13-23-35-31-17-11-9-15-25(31)27-19-22-30-29(33(27)35)21-20-28-26-16-10-12-18-32(26)36(34(28)30)24-14-8-6-4-2;1-2-6-15-14(5-1)13-21-16(15)9-11-19-17(21)10-12-20-18-7-3-4-8-22(18)24-23(19)20;;;;;;/h9-12,15-23H,1,4,6,8,14,24H2,2H3;1-12,24H,13H2;6*1H
InChIKeyBHDHHGBRZYXPJK-UHFFFAOYSA-N
MW782.09 g/mol
LogP16.88
Rot. Bonds6

About 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen

3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen (PubChem CID 157347459) has the molecular formula C57H55N3 and a molecular weight of 782.09 g/mol. Its IUPAC name is 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen.

Molecular Properties

Compound Name3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen
PubChem CID157347459
Molecular FormulaC57H55N3
Molecular Weight782.09 g/mol
Exact Mass781.44
IUPAC Name3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen
SMILESC=C=C=C=C=Cn1c2ccccc2c2ccc3c(ccc4c5ccccc5n(CCCCCC)c34)c21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc2c(c1)Cc1c-2ccc2c1ccc1c3ccccc3[nH]c21
InChIInChI=1S/C34H28N2.C23H15N.6H2/c1-3-5-7-13-23-35-31-17-11-9-15-25(31)27-19-22-30-29(33(27)35)21-20-28-26-16-10-12-18-32(26)36(34(28)30)24-14-8-6-4-2;1-2-6-15-14(5-1)13-21-16(15)9-11-19-17(21)10-12-20-18-7-3-4-8-22(18)24-23(19)20;;;;;;/h9-12,15-23H,1,4,6,8,14,24H2,2H3;1-12,24H,13H2;6*1H
InChIKeyBHDHHGBRZYXPJK-UHFFFAOYSA-N
XLogP16.88
TPSA25.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.09
LogP ≤ 516.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen with MolForge

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Related Compounds

15-octyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 11155335
9-propyl-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 160884355
1,2-dibromo-9-hexylcarbazole
CID 141427471
2-(9H-fluoren-1-yl)-9H-carbazol-1-amine
CID 172636197
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1-ethenyl-9-heptylcarbazole
CID 162355776
benzene;9-octylcarbazole
CID 175067369

Frequently Asked Questions

What is the IUPAC name of 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen?
The IUPAC name of 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen (CID 157347459) is 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen.
What is the SMILES notation for 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen?
The canonical SMILES for 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen is C=C=C=C=C=Cn1c2ccccc2c2ccc3c(ccc4c5ccccc5n(CCCCCC)c34)c21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc2c(c1)Cc1c-2ccc2c1ccc1c3ccccc3[nH]c21.
What is the InChIKey of 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen?
The InChIKey is BHDHHGBRZYXPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2.C23H15N.6H2/c1-3-5-7-13-23-35-31-17-11-9-15-25(31)27-19-22-30-29(33(27)35)21-20-28-26-16-10-12-18-32(26)36(34(28)30)24-14-8-6-4-2;1-2-6-15-14(5-1)13-21-16(15)9-11-19-17(21)10-12-20-18-7-3-4-8-22(18)24-23(19)20;;;;;;/h9-12,15-23H,1,4,6,8,14,24H2,2H3;1-12,24H,13H2;6*1H.
What are the key properties of 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen?
3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen has a molecular weight of 782.09 g/mol, XLogP of 16.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;3-hexa-1,2,3,4,5-pentaenyl-15-hexyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;molecular hydrogen is sourced from PubChem (CID 157347459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).