[3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine

C40H32N2 — CID 145144739

IUPAC[3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c6c(c7ccccc7c5cc4n(-c4cccc(CN)c4)c3cc21)C=CCC6
InChIInChI=1S/C40H32N2/c1-40(2)36-17-8-7-16-30(36)33-20-35-34-19-31-28-14-5-3-12-26(28)27-13-4-6-15-29(27)32(31)21-38(34)42(39(35)22-37(33)40)25-11-9-10-24(18-25)23-41/h3-4,6-13,15-22H,5,14,23,41H2,1-2H3
InChIKeyMXAODCJGCZSVIE-UHFFFAOYSA-N
MW540.71 g/mol
LogP9.81
Rot. Bonds2

About [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine

[3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine (PubChem CID 145144739) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine
PubChem CID145144739
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name[3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c6c(c7ccccc7c5cc4n(-c4cccc(CN)c4)c3cc21)C=CCC6
InChIInChI=1S/C40H32N2/c1-40(2)36-17-8-7-16-30(36)33-20-35-34-19-31-28-14-5-3-12-26(28)27-13-4-6-15-29(27)32(31)21-38(34)42(39(35)22-37(33)40)25-11-9-10-24(18-25)23-41/h3-4,6-13,15-22H,5,14,23,41H2,1-2H3
InChIKeyMXAODCJGCZSVIE-UHFFFAOYSA-N
XLogP9.81
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine with MolForge

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Related Compounds

28,28-dimethyl-32-(3-triphenylen-2-ylphenyl)-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527979
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252
30,30-dimethyl-5-(9-phenylcarbazol-2-yl)-5-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361045
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
17,17,34,34-tetramethyl-13,30-diphenyl-13,30-diazanonacyclo[18.14.0.03,18.04,16.06,14.07,12.021,33.023,31.024,29]tetratriaconta-1(20),2,4(16),5,7(12),8,14,18,21(33),22,24(29),25,31-tridecaene
CID 70919345
11,15,19,19-tetramethyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,13,16,18(26),20,22,24-undecaene
CID 145449440
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
7,7-dimethyl-5-(3-triphenylen-2-ylphenyl)indeno[2,1-b]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-triphenylen-2-ylphenyl)indolo[3,2-b]carbazole;7-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 158509245
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indeno[2,1-b]carbazole;11-phenyl-12-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 160662276

Frequently Asked Questions

What is the IUPAC name of [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine?
The IUPAC name of [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine (CID 145144739) is [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine.
What is the SMILES notation for [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine?
The canonical SMILES for [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine is CC1(C)c2ccccc2-c2cc3c4cc5c6c(c7ccccc7c5cc4n(-c4cccc(CN)c4)c3cc21)C=CCC6.
What is the InChIKey of [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine?
The InChIKey is MXAODCJGCZSVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2/c1-40(2)36-17-8-7-16-30(36)33-20-35-34-19-31-28-14-5-3-12-26(28)27-13-4-6-15-29(27)32(31)21-38(34)42(39(35)22-37(33)40)25-11-9-10-24(18-25)23-41/h3-4,6-13,15-22H,5,14,23,41H2,1-2H3.
What are the key properties of [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine?
[3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine has a molecular weight of 540.71 g/mol, XLogP of 9.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10(15),11,17,19,21(29),22,24,26,30-tetradecaen-32-yl)phenyl]methanamine is sourced from PubChem (CID 145144739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).