(1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine

C46H38N4 — CID 145129532

IUPAC(1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine
SMILESCn1/c2cc/c1=C(\c1ccccc1)C/C=C\C(N)=C(/C1C=CC=CC=C1)c1ccc([nH]1)/C(c1ccccc1)=C1/C=CC(=N1)\C=2c1ccccc1
InChIInChI=1S/C46H38N4/c1-50-42-30-31-43(50)46(35-22-13-6-14-23-35)41-29-28-40(49-41)45(34-20-11-5-12-21-34)39-27-26-38(48-39)44(33-18-7-2-3-8-19-33)37(47)25-15-24-36(42)32-16-9-4-10-17-32/h2-23,25-31,33,48H,24,47H2,1H3/b25-15-,42-36+,44-37-,45-40-,46-43-
InChIKeyUWKPMVRZMLYLBY-JOGRWLNYSA-N
MW646.84 g/mol
LogP8.15
Rot. Bonds4

About (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine

(1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine (PubChem CID 145129532) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine.

Molecular Properties

Compound Name(1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine
PubChem CID145129532
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name(1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine
SMILESCn1/c2cc/c1=C(\c1ccccc1)C/C=C\C(N)=C(/C1C=CC=CC=C1)c1ccc([nH]1)/C(c1ccccc1)=C1/C=CC(=N1)\C=2c1ccccc1
InChIInChI=1S/C46H38N4/c1-50-42-30-31-43(50)46(35-22-13-6-14-23-35)41-29-28-40(49-41)45(34-20-11-5-12-21-34)39-27-26-38(48-39)44(33-18-7-2-3-8-19-33)37(47)25-15-24-36(42)32-16-9-4-10-17-32/h2-23,25-31,33,48H,24,47H2,1H3/b25-15-,42-36+,44-37-,45-40-,46-43-
InChIKeyUWKPMVRZMLYLBY-JOGRWLNYSA-N
XLogP8.15
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine?
The IUPAC name of (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine (CID 145129532) is (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine.
What is the SMILES notation for (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine?
The canonical SMILES for (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine is Cn1/c2cc/c1=C(\c1ccccc1)C/C=C\C(N)=C(/C1C=CC=CC=C1)c1ccc([nH]1)/C(c1ccccc1)=C1/C=CC(=N1)\C=2c1ccccc1.
What is the InChIKey of (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine?
The InChIKey is UWKPMVRZMLYLBY-JOGRWLNYSA-N. The full InChI is InChI=1S/C46H38N4/c1-50-42-30-31-43(50)46(35-22-13-6-14-23-35)41-29-28-40(49-41)45(34-20-11-5-12-21-34)39-27-26-38(48-39)44(33-18-7-2-3-8-19-33)37(47)25-15-24-36(42)32-16-9-4-10-17-32/h2-23,25-31,33,48H,24,47H2,1H3/b25-15-,42-36+,44-37-,45-40-,46-43-.
What are the key properties of (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine?
(1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine has a molecular weight of 646.84 g/mol, XLogP of 8.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6Z,12Z,14Z,17E)-12-cyclohepta-2,4,6-trien-1-yl-21-methyl-2,7,17-triphenyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-13-amine is sourced from PubChem (CID 145129532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).