N-bis(2-methoxyphenyl)phosphanyl-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

C35H29NO4P2 — CID 118056691

IUPACN-bis(2-methoxyphenyl)phosphanyl-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
SMILESCOc1ccccc1P(c1ccccc1OC)N(C)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C35H29NO4P2/c1-36(41(32-18-10-8-16-28(32)37-2)33-19-11-9-17-29(33)38-3)42-39-30-22-20-24-12-4-6-14-26(24)34(30)35-27-15-7-5-13-25(27)21-23-31(35)40-42/h4-23H,1-3H3
InChIKeyITIXENYACQNKDH-UHFFFAOYSA-N
MW589.57 g/mol
LogP9.23
Rot. Bonds6

About N-bis(2-methoxyphenyl)phosphanyl-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-bis(2-methoxyphenyl)phosphanyl-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 118056691) has the molecular formula C35H29NO4P2 and a molecular weight of 589.57 g/mol. Its IUPAC name is N-bis(2-methoxyphenyl)phosphanyl-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-bis(2-methoxyphenyl)phosphanyl-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 CID118056691
Molecular FormulaC35H29NO4P2
Molecular Weight589.57 g/mol
Exact Mass589.16
IUPAC NameN-bis(2-methoxyphenyl)phosphanyl-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
SMILESCOc1ccccc1P(c1ccccc1OC)N(C)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C35H29NO4P2/c1-36(41(32-18-10-8-16-28(32)37-2)33-19-11-9-17-29(33)38-3)42-39-30-22-20-24-12-4-6-14-26(24)34(30)35-27-15-7-5-13-25(27)21-23-31(35)40-42/h4-23H,1-3H3
InChIKeyITIXENYACQNKDH-UHFFFAOYSA-N
XLogP9.23
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bis(2-methoxyphenyl)phosphanyl-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-bis(2-methoxyphenyl)phosphanyl-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 118056691) is N-bis(2-methoxyphenyl)phosphanyl-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-bis(2-methoxyphenyl)phosphanyl-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-bis(2-methoxyphenyl)phosphanyl-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 COc1ccccc1P(c1ccccc1OC)N(C)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of N-bis(2-methoxyphenyl)phosphanyl-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 ITIXENYACQNKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO4P2/c1-36(41(32-18-10-8-16-28(32)37-2)33-19-11-9-17-29(33)38-3)42-39-30-22-20-24-12-4-6-14-26(24)34(30)35-27-15-7-5-13-25(27)21-23-31(35)40-42/h4-23H,1-3H3.
What are the key properties of N-bis(2-methoxyphenyl)phosphanyl-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-bis(2-methoxyphenyl)phosphanyl-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 589.57 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2-methoxyphenyl)phosphanyl-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 118056691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).