1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine

C41H55N5 — CID 175517995

IUPAC1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine
SMILESCN(c1ccccc1)C1CCCC(N(C)c2ccccc2)CCN(N(C)c2ccccc2)CCCC(N(C)c2ccccc2)CC1
InChIInChI=1S/C41H55N5/c1-42(35-19-9-5-10-20-35)38-27-17-28-40(44(3)37-23-13-7-14-24-37)32-34-46(45(4)41-25-15-8-16-26-41)33-18-29-39(31-30-38)43(2)36-21-11-6-12-22-36/h5-16,19-26,38-40H,17-18,27-34H2,1-4H3
InChIKeyYRZAKLAVRGAEEE-UHFFFAOYSA-N
MW617.93 g/mol
LogP8.99
Rot. Bonds8

About 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine

1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine (PubChem CID 175517995) has the molecular formula C41H55N5 and a molecular weight of 617.93 g/mol. Its IUPAC name is 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine.

Molecular Properties

Compound Name1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine
PubChem CID175517995
Molecular FormulaC41H55N5
Molecular Weight617.93 g/mol
Exact Mass617.45
IUPAC Name1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine
SMILESCN(c1ccccc1)C1CCCC(N(C)c2ccccc2)CCN(N(C)c2ccccc2)CCCC(N(C)c2ccccc2)CC1
InChIInChI=1S/C41H55N5/c1-42(35-19-9-5-10-20-35)38-27-17-28-40(44(3)37-23-13-7-14-24-37)32-34-46(45(4)41-25-15-8-16-26-41)33-18-29-39(31-30-38)43(2)36-21-11-6-12-22-36/h5-16,19-26,38-40H,17-18,27-34H2,1-4H3
InChIKeyYRZAKLAVRGAEEE-UHFFFAOYSA-N
XLogP8.99
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.93
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine?
The IUPAC name of 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine (CID 175517995) is 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine.
What is the SMILES notation for 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine?
The canonical SMILES for 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine is CN(c1ccccc1)C1CCCC(N(C)c2ccccc2)CCN(N(C)c2ccccc2)CCCC(N(C)c2ccccc2)CC1.
What is the InChIKey of 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine?
The InChIKey is YRZAKLAVRGAEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5/c1-42(35-19-9-5-10-20-35)38-27-17-28-40(44(3)37-23-13-7-14-24-37)32-34-46(45(4)41-25-15-8-16-26-41)33-18-29-39(31-30-38)43(2)36-21-11-6-12-22-36/h5-16,19-26,38-40H,17-18,27-34H2,1-4H3.
What are the key properties of 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine?
1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine has a molecular weight of 617.93 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N,8-N,11-N-tetramethyl-1-N,4-N,8-N,11-N-tetraphenyl-azacyclotetradecane-1,4,8,11-tetramine is sourced from PubChem (CID 175517995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).