N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C28H22NO2P — CID 11453323

IUPACN-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCN(Cc1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C28H22NO2P/c1-29(19-20-9-3-2-4-10-20)32-30-25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)31-32/h2-18H,19H2,1H3
InChIKeyOHGGHRJGBXAKKY-UHFFFAOYSA-N
MW435.46 g/mol
LogP8.36
Rot. Bonds3

About N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 11453323) has the molecular formula C28H22NO2P and a molecular weight of 435.46 g/mol. Its IUPAC name is N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
PubChem CID11453323
Molecular FormulaC28H22NO2P
Molecular Weight435.46 g/mol
Exact Mass435.14
IUPAC NameN-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCN(Cc1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C28H22NO2P/c1-29(19-20-9-3-2-4-10-20)32-30-25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)31-32/h2-18H,19H2,1H3
InChIKeyOHGGHRJGBXAKKY-UHFFFAOYSA-N
XLogP8.36
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine with MolForge

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Related Compounds

13-Chloro-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 4372074
(S)-(+)-(3,5-Dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl)dimethylamine
CID 10893715
(11bS)-N,N-Bis[(S)-(+)-1-(2-methoxyphenyl)ethyl]dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 11296345
N,N-Bis((R)-1-phenylethyl)dinaphtho(2,1-d:1',2'-f)(1,3,2)dioxaphosphepin-4-amine
CID 10886035
(11bR)-N,N-Bis((R)-(-)-1-(2-methoxyphenyl)ethyl)dinaphtho(2,1-d:1',2'-f)(1,3,2) dioxaphosphepin-4-amine
CID 11387829
N,N,2,6-Tetramethyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 11452018
(S)-2-(1-Naphthyl)-8-diphenylphosphino-1-[(R)-3,5-dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl]-1,2-dihydroquinoline toluene adduct, min. 97% (Ra,Sc)-(1-Nph)-
CID 89405071
10,16-bis(4-fluorophenyl)-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-amine
CID 101499255
1-(Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)piperidine
CID 11429465
(11bS)-4-Methoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 10148332
(R)-4-Phenoxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 10525496
Binaphos
CID 10898017

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The IUPAC name of N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 11453323) is N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.
What is the SMILES notation for N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The canonical SMILES for N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is CN(Cc1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The InChIKey is OHGGHRJGBXAKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO2P/c1-29(19-20-9-3-2-4-10-20)32-30-25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)31-32/h2-18H,19H2,1H3.
What are the key properties of N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 435.46 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 11453323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).