[2-[(13-methyl-10,16-dinaphthalen-2-yl-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

C62H47BrNP — CID 71768019

IUPAC[2-[(13-methyl-10,16-dinaphthalen-2-yl-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(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C62H47NP.BrH/c1-63(40-51-24-14-17-31-60(51)64(52-25-4-2-5-26-52)53-27-6-3-7-28-53)41-58-56(49-34-32-43-18-8-10-20-45(43)36-49)38-47-22-12-15-29-54(47)61(58)62-55-30-16-13-23-48(55)39-57(59(62)42-63)50-35-33-44-19-9-11-21-46(44)37-50;/h2-39H,40-42H2,1H3;1H/q+1;/p-1
InChIKeyYOBYIBCOKMFJPF-UHFFFAOYSA-M
MW916.94 g/mol
LogP11.72
Rot. Bonds7

About [2-[(13-methyl-10,16-dinaphthalen-2-yl-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-dinaphthalen-2-yl-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 71768019) has the molecular formula C62H47BrNP and a molecular weight of 916.94 g/mol. Its IUPAC name is [2-[(13-methyl-10,16-dinaphthalen-2-yl-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-dinaphthalen-2-yl-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 CID71768019
Molecular FormulaC62H47BrNP
Molecular Weight916.94 g/mol
Exact Mass915.26
IUPAC Name[2-[(13-methyl-10,16-dinaphthalen-2-yl-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(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C62H47NP.BrH/c1-63(40-51-24-14-17-31-60(51)64(52-25-4-2-5-26-52)53-27-6-3-7-28-53)41-58-56(49-34-32-43-18-8-10-20-45(43)36-49)38-47-22-12-15-29-54(47)61(58)62-55-30-16-13-23-48(55)39-57(59(62)42-63)50-35-33-44-19-9-11-21-46(44)37-50;/h2-39H,40-42H2,1H3;1H/q+1;/p-1
InChIKeyYOBYIBCOKMFJPF-UHFFFAOYSA-M
XLogP11.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.94
LogP ≤ 511.72
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'}

Analyze [2-[(13-methyl-10,16-dinaphthalen-2-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(13-methyl-10,16-dinaphthalen-2-yl-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-dinaphthalen-2-yl-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 71768019) is [2-[(13-methyl-10,16-dinaphthalen-2-yl-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-dinaphthalen-2-yl-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-dinaphthalen-2-yl-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(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.[Br-].
What is the InChIKey of [2-[(13-methyl-10,16-dinaphthalen-2-yl-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 YOBYIBCOKMFJPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C62H47NP.BrH/c1-63(40-51-24-14-17-31-60(51)64(52-25-4-2-5-26-52)53-27-6-3-7-28-53)41-58-56(49-34-32-43-18-8-10-20-45(43)36-49)38-47-22-12-15-29-54(47)61(58)62-55-30-16-13-23-48(55)39-57(59(62)42-63)50-35-33-44-19-9-11-21-46(44)37-50;/h2-39H,40-42H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-[(13-methyl-10,16-dinaphthalen-2-yl-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-dinaphthalen-2-yl-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 916.94 g/mol, XLogP of 11.72, 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-dinaphthalen-2-yl-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 71768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).