[2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide

C54H43BrNP — CID 71768042

IUPAC[2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide
SMILESC[N+]1(Cc2ccccc2P(c2ccccc2)c2ccccc2)Cc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C54H43NP.BrH/c1-55(36-43-26-16-19-33-52(43)56(44-27-10-4-11-28-44)45-29-12-5-13-30-45)37-50-48(39-20-6-2-7-21-39)34-41-24-14-17-31-46(41)53(50)54-47-32-18-15-25-42(47)35-49(51(54)38-55)40-22-8-3-9-23-40;/h2-35H,36-38H2,1H3;1H/q+1;/p-1
InChIKeyFRUQKXHPFIPGOH-UHFFFAOYSA-M
MW816.82 g/mol
LogP9.42
Rot. Bonds7

About [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide

[2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide (PubChem CID 71768042) has the molecular formula C54H43BrNP and a molecular weight of 816.82 g/mol. Its IUPAC name is [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide.

Molecular Properties

Compound Name[2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide
PubChem CID71768042
Molecular FormulaC54H43BrNP
Molecular Weight816.82 g/mol
Exact Mass815.23
IUPAC Name[2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide
SMILESC[N+]1(Cc2ccccc2P(c2ccccc2)c2ccccc2)Cc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C54H43NP.BrH/c1-55(36-43-26-16-19-33-52(43)56(44-27-10-4-11-28-44)45-29-12-5-13-30-45)37-50-48(39-20-6-2-7-21-39)34-41-24-14-17-31-46(41)53(50)54-47-32-18-15-25-42(47)35-49(51(54)38-55)40-22-8-3-9-23-40;/h2-35H,36-38H2,1H3;1H/q+1;/p-1
InChIKeyFRUQKXHPFIPGOH-UHFFFAOYSA-M
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.82
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide?
The IUPAC name of [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide (CID 71768042) is [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide.
What is the SMILES notation for [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide?
The canonical SMILES for [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide is C[N+]1(Cc2ccccc2P(c2ccccc2)c2ccccc2)Cc2c(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-].
What is the InChIKey of [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide?
The InChIKey is FRUQKXHPFIPGOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H43NP.BrH/c1-55(36-43-26-16-19-33-52(43)56(44-27-10-4-11-28-44)45-29-12-5-13-30-45)37-50-48(39-20-6-2-7-21-39)34-41-24-14-17-31-46(41)53(50)54-47-32-18-15-25-42(47)35-49(51(54)38-55)40-22-8-3-9-23-40;/h2-35H,36-38H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide?
[2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide has a molecular weight of 816.82 g/mol, XLogP of 9.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(13-methyl-10,16-diphenyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]phenyl]-diphenylphosphane bromide is sourced from PubChem (CID 71768042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).