25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene

C130H256N4 — CID 91343568

IUPAC25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene
SMILESCN1CCC/N=C/C2C=CC=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN2)CNCCC1
InChIInChI=1S/C130H256N4/c1-134-125-117-122-131-127-129-119-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-124-133-130(121-116-120-129)128-132-123-118-126-134/h116,120-121,128,130-131,133H,2-115,117-119,122-127H2,1H3/b121-116?,129-120?,132-128+
InChIKeyDAIFSOMCIOFADX-UWRNTCCFSA-N
MW1875.51 g/mol
LogP45.69
Rot. Bonds

About 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene

25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene (PubChem CID 91343568) has the molecular formula C130H256N4 and a molecular weight of 1875.51 g/mol. Its IUPAC name is 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene.

Molecular Properties

Compound Name25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene
PubChem CID91343568
Molecular FormulaC130H256N4
Molecular Weight1875.51 g/mol
Exact Mass1874.02
IUPAC Name25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene
SMILESCN1CCC/N=C/C2C=CC=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN2)CNCCC1
InChIInChI=1S/C130H256N4/c1-134-125-117-122-131-127-129-119-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-124-133-130(121-116-120-129)128-132-123-118-126-134/h116,120-121,128,130-131,133H,2-115,117-119,122-127H2,1H3/b121-116?,129-120?,132-128+
InChIKeyDAIFSOMCIOFADX-UWRNTCCFSA-N
XLogP45.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001875.51
LogP ≤ 545.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene?
The IUPAC name of 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene (CID 91343568) is 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene.
What is the SMILES notation for 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene?
The canonical SMILES for 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene is CN1CCC/N=C/C2C=CC=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN2)CNCCC1.
What is the InChIKey of 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene?
The InChIKey is DAIFSOMCIOFADX-UWRNTCCFSA-N. The full InChI is InChI=1S/C130H256N4/c1-134-125-117-122-131-127-129-119-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-124-133-130(121-116-120-129)128-132-123-118-126-134/h116,120-121,128,130-131,133H,2-115,117-119,122-127H2,1H3/b121-116?,129-120?,132-128+.
What are the key properties of 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene?
25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene has a molecular weight of 1875.51 g/mol, XLogP of 45.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25a-methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene is sourced from PubChem (CID 91343568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).